1-[5-(aminomethyl)-2-pyridinyl]-3-methylbutan-1-ol;1-[5-(aminomethyl)-2-pyridinyl]-3-methylbutan-1-one;1-[5-(azidomethyl)-2-pyridinyl]-3-methylbutan-1-one;tert-butyl N-[[6-(1-hydroxy-3-methylbutyl)-3-pyridinyl]methyl]carbamate;tert-butyl N-[[6-(3-methylbutanoyl)-3-pyridinyl]methyl]carbamate;1-[5-(hydroxymethyl)-2-pyridinyl]-3-methylbutan-1-one;hydrochloride

C76H114ClN13O11 — CID 157327069

IUPAC1-[5-(aminomethyl)-2-pyridinyl]-3-methylbutan-1-ol;1-[5-(aminomethyl)-2-pyridinyl]-3-methylbutan-1-one;1-[5-(azidomethyl)-2-pyridinyl]-3-methylbutan-1-one;tert-butyl N-[[6-(1-hydroxy-3-methylbutyl)-3-pyridinyl]methyl]carbamate;tert-butyl N-[[6-(3-methylbutanoyl)-3-pyridinyl]methyl]carbamate;1-[5-(hydroxymethyl)-2-pyridinyl]-3-methylbutan-1-one;hydrochloride
SMILESCC(C)CC(=O)c1ccc(CN)cn1.CC(C)CC(=O)c1ccc(CN=[N+]=[N-])cn1.CC(C)CC(=O)c1ccc(CNC(=O)OC(C)(C)C)cn1.CC(C)CC(=O)c1ccc(CO)cn1.CC(C)CC(O)c1ccc(CN)cn1.CC(C)CC(O)c1ccc(CNC(=O)OC(C)(C)C)cn1.Cl
InChIInChI=1S/C16H26N2O3.C16H24N2O3.C11H14N4O.C11H18N2O.C11H16N2O.C11H15NO2.ClH/c2*1-11(2)8-14(19)13-7-6-12(9-17-13)10-18-15(20)21-16(3,4)5;1-8(2)5-11(16)10-4-3-9(6-13-10)7-14-15-12;2*1-8(2)5-11(14)10-4-3-9(6-12)7-13-10;1-8(2)5-11(14)10-4-3-9(7-13)6-12-10;/h6-7,9,11,14,19H,8,10H2,1-5H3,(H,18,20);6-7,9,11H,8,10H2,1-5H3,(H,18,20);3-4,6,8H,5,7H2,1-2H3;3-4,7-8,11,14H,5-6,12H2,1-2H3;3-4,7-8H,5-6,12H2,1-2H3;3-4,6,8,13H,5,7H2,1-2H3;1H
InChIKeyDZLAOZAZVVBYHI-UHFFFAOYSA-N
MW1421.28 g/mol
LogP15.26
Rot. Bonds27

About 1-[5-(aminomethyl)-2-pyridinyl]-3-methylbutan-1-ol;1-[5-(aminomethyl)-2-pyridinyl]-3-methylbutan-1-one;1-[5-(azidomethyl)-2-pyridinyl]-3-methylbutan-1-one;tert-butyl N-[[6-(1-hydroxy-3-methylbutyl)-3-pyridinyl]methyl]carbamate;tert-butyl N-[[6-(3-methylbutanoyl)-3-pyridinyl]methyl]carbamate;1-[5-(hydroxymethyl)-2-pyridinyl]-3-methylbutan-1-one;hydrochloride

1-[5-(aminomethyl)-2-pyridinyl]-3-methylbutan-1-ol;1-[5-(aminomethyl)-2-pyridinyl]-3-methylbutan-1-one;1-[5-(azidomethyl)-2-pyridinyl]-3-methylbutan-1-one;tert-butyl N-[[6-(1-hydroxy-3-methylbutyl)-3-pyridinyl]methyl]carbamate;tert-butyl N-[[6-(3-methylbutanoyl)-3-pyridinyl]methyl]carbamate;1-[5-(hydroxymethyl)-2-pyridinyl]-3-methylbutan-1-one;hydrochloride (PubChem CID 157327069) has the molecular formula C76H114ClN13O11 and a molecular weight of 1421.28 g/mol. Its IUPAC name is 1-[5-(aminomethyl)-2-pyridinyl]-3-methylbutan-1-ol;1-[5-(aminomethyl)-2-pyridinyl]-3-methylbutan-1-one;1-[5-(azidomethyl)-2-pyridinyl]-3-methylbutan-1-one;tert-butyl N-[[6-(1-hydroxy-3-methylbutyl)-3-pyridinyl]methyl]carbamate;tert-butyl N-[[6-(3-methylbutanoyl)-3-pyridinyl]methyl]carbamate;1-[5-(hydroxymethyl)-2-pyridinyl]-3-methylbutan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[5-(aminomethyl)-2-pyridinyl]-3-methylbutan-1-ol;1-[5-(aminomethyl)-2-pyridinyl]-3-methylbutan-1-one;1-[5-(azidomethyl)-2-pyridinyl]-3-methylbutan-1-one;tert-butyl N-[[6-(1-hydroxy-3-methylbutyl)-3-pyridinyl]methyl]carbamate;tert-butyl N-[[6-(3-methylbutanoyl)-3-pyridinyl]methyl]carbamate;1-[5-(hydroxymethyl)-2-pyridinyl]-3-methylbutan-1-one;hydrochloride
PubChem CID157327069
Molecular FormulaC76H114ClN13O11
Molecular Weight1421.28 g/mol
Exact Mass1419.84
IUPAC Name1-[5-(aminomethyl)-2-pyridinyl]-3-methylbutan-1-ol;1-[5-(aminomethyl)-2-pyridinyl]-3-methylbutan-1-one;1-[5-(azidomethyl)-2-pyridinyl]-3-methylbutan-1-one;tert-butyl N-[[6-(1-hydroxy-3-methylbutyl)-3-pyridinyl]methyl]carbamate;tert-butyl N-[[6-(3-methylbutanoyl)-3-pyridinyl]methyl]carbamate;1-[5-(hydroxymethyl)-2-pyridinyl]-3-methylbutan-1-one;hydrochloride
SMILESCC(C)CC(=O)c1ccc(CN)cn1.CC(C)CC(=O)c1ccc(CN=[N+]=[N-])cn1.CC(C)CC(=O)c1ccc(CNC(=O)OC(C)(C)C)cn1.CC(C)CC(=O)c1ccc(CO)cn1.CC(C)CC(O)c1ccc(CN)cn1.CC(C)CC(O)c1ccc(CNC(=O)OC(C)(C)C)cn1.Cl
InChIInChI=1S/C16H26N2O3.C16H24N2O3.C11H14N4O.C11H18N2O.C11H16N2O.C11H15NO2.ClH/c2*1-11(2)8-14(19)13-7-6-12(9-17-13)10-18-15(20)21-16(3,4)5;1-8(2)5-11(16)10-4-3-9(6-13-10)7-14-15-12;2*1-8(2)5-11(14)10-4-3-9(6-12)7-13-10;1-8(2)5-11(14)10-4-3-9(7-13)6-12-10;/h6-7,9,11,14,19H,8,10H2,1-5H3,(H,18,20);6-7,9,11H,8,10H2,1-5H3,(H,18,20);3-4,6,8H,5,7H2,1-2H3;3-4,7-8,11,14H,5-6,12H2,1-2H3;3-4,7-8H,5-6,12H2,1-2H3;3-4,6,8,13H,5,7H2,1-2H3;1H
InChIKeyDZLAOZAZVVBYHI-UHFFFAOYSA-N
XLogP15.26
TPSA383.77 Ų
H-Bond Donors7
H-Bond Acceptors20
Rotatable Bonds27
Heavy Atoms101
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001421.28
LogP ≤ 515.26
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 1-[5-(aminomethyl)-2-pyridinyl]-3-methylbutan-1-ol;1-[5-(aminomethyl)-2-pyridinyl]-3-methylbutan-1-one;1-[5-(azidomethyl)-2-pyridinyl]-3-methylbutan-1-one;tert-butyl N-[[6-(1-hydroxy-3-methylbutyl)-3-pyridinyl]methyl]carbamate;tert-butyl N-[[6-(3-methylbutanoyl)-3-pyridinyl]methyl]carbamate;1-[5-(hydroxymethyl)-2-pyridinyl]-3-methylbutan-1-one;hydrochloride with MolForge

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Related Compounds

2-Acetylpyridine-3-carboxylic acid;3-(aminomethyl)pyridine-2-carboxylic acid;1-[3-(aminomethyl)-2-pyridinyl]ethanone;1-[3-(azidomethyl)-2-pyridinyl]ethanone;furo[3,4-b]pyridine-5,7-dione;1-[3-(hydroxymethyl)-2-pyridinyl]ethanone;3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-2-carboxylic acid
CID 157092967
5-Methylpyridine-2-carboxylic acid;bis(5-methylpyridine-3-carboxylic acid);piperidin-4-yl 5-methylpyridine-3-carboxylate
CID 157412362
N-(2-aminoethyl)-4-methylpyridine-2-carboxamide;N-(6-aminohexyl)-4-methylpyridine-2-carboxamide;N-[2-(dimethylamino)ethyl]-4-methylpyridine-2-carboxamide;N,4-dimethylpyridine-2-carboxamide;N-(2-methoxyethyl)-4-methylpyridine-2-carboxamide;4-methyl-N-[2-(methylamino)ethyl]pyridine-2-carboxamide;2-[(4-methylpyridine-2-carbonyl)amino]acetic acid;4-methylpyridine-2-carboxamide;4-methylpyridine-2-carboxylic acid
CID 157625500
bis(4-[5-(aminomethyl)-3-methyl-2-pyridinyl]-1H-pyridin-2-one);[6-(2-fluoro-4-pyridinyl)-5-methyl-3-pyridinyl]methanamine;N-[[5-methyl-6-(2-oxo-1H-pyridin-4-yl)-3-pyridinyl]methyl]-5-pyrazin-2-ylpyridine-2-carboxamide;5-pyrazin-2-ylpyridine-2-carboxylic acid
CID 158132823
tert-butyl (2R,5S)-2-[(R)-hydroxy(pyridin-3-yl)methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;4-[[(1R,3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide;4-[[(2S,5R)-5-[(R)-hydroxy(pyridin-3-yl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid;methane;N-methyl-1-pyridin-3-ylmethanamine;molecular hydrogen
CID 158610851
(8Z,11Z,14Z,17Z,20Z)-1-aminotricosa-8,11,14,17,20-pentaen-4-one;dichloromethane;methyl 6-methylpyridine-3-carboxylate;methyl 6-(2-morpholin-4-ylethyl)pyridine-3-carboxylate;6-(2-morpholin-4-ylethyl)-N-[(8Z,11Z,14Z,17Z,20Z)-4-oxotricosa-8,11,14,17,20-pentaenyl]pyridine-3-carboxamide;6-(2-morpholin-4-ylethyl)pyridine-3-carboxylic acid;oxane;hydrochloride
CID 158915697
tert-butyl 4-[3-amino-3-(5-methyl-2-pyridinyl)propyl]piperazine-1-carboxylate;tert-butyl 4-[3-[[(R)-tert-butylsulfinyl]amino]-3-(5-methyl-2-pyridinyl)propyl]piperazine-1-carboxylate;tert-butyl 4-(5-methylpyridine-2-carbonyl)piperazine-1-carboxylate;tert-butyl 4-[3-(5-methyl-2-pyridinyl)-3-oxopropyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;5-methylpyridine-2-carboxylic acid
CID 159119254
5-O-tert-butyl 2-O-methyl pyridine-2,5-dicarboxylate;tert-butyl 6-(morpholine-4-carbonyl)pyridine-3-carboxylate;6-methoxycarbonylpyridine-3-carboxylic acid;morpholine;6-(morpholine-4-carbonyl)pyridine-3-carboxylic acid
CID 159412526
Benzyl 3-hydroxy-5-methyl-4-(2-oxo-2-pyridin-2-ylethyl)piperidine-1-carboxylate;benzyl 4-hydroxy-3-methyl-5-(pyridine-2-carbonylamino)piperidine-1-carboxylate
CID 159511953
Tert-butyl 3-methylbutanoate;3-methylbutanoic acid;3-methylbutan-1-ol;methyl 3-methylbutanoate;methyl 6-(2-methylpropyl)pyridine-2-carboxylate;tris(2-(2-methylpropyl)pyridine);6-(2-methylpropyl)pyridine-2-carboxylic acid;[6-(2-methylpropyl)-2-pyridinyl]methanol
CID 159547393
4-[4-(aminomethyl)-2-pyridinyl]-N-(2-methoxyethyl)benzamide;tert-butyl N-[[2-[4-(2-methoxyethylcarbamoyl)phenyl]-4-pyridinyl]methyl]carbamate;methane;2-methoxyethanamine;4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-pyridinyl]benzoic acid;hydrochloride
CID 159625613
(R)-2-methyl-N-[1-(5-methyl-2-pyridinyl)-3-morpholin-4-ylpropyl]propane-2-sulfinamide;5-methylpyridine-2-carboxylic acid;(5-methyl-2-pyridinyl)-morpholin-4-ylmethanone;1-(5-methyl-2-pyridinyl)-3-morpholin-4-ylpropan-1-amine;1-(5-methyl-2-pyridinyl)-3-morpholin-4-ylpropan-1-one
CID 159855091

Frequently Asked Questions

What is the IUPAC name of 1-[5-(aminomethyl)-2-pyridinyl]-3-methylbutan-1-ol;1-[5-(aminomethyl)-2-pyridinyl]-3-methylbutan-1-one;1-[5-(azidomethyl)-2-pyridinyl]-3-methylbutan-1-one;tert-butyl N-[[6-(1-hydroxy-3-methylbutyl)-3-pyridinyl]methyl]carbamate;tert-butyl N-[[6-(3-methylbutanoyl)-3-pyridinyl]methyl]carbamate;1-[5-(hydroxymethyl)-2-pyridinyl]-3-methylbutan-1-one;hydrochloride?
The IUPAC name of 1-[5-(aminomethyl)-2-pyridinyl]-3-methylbutan-1-ol;1-[5-(aminomethyl)-2-pyridinyl]-3-methylbutan-1-one;1-[5-(azidomethyl)-2-pyridinyl]-3-methylbutan-1-one;tert-butyl N-[[6-(1-hydroxy-3-methylbutyl)-3-pyridinyl]methyl]carbamate;tert-butyl N-[[6-(3-methylbutanoyl)-3-pyridinyl]methyl]carbamate;1-[5-(hydroxymethyl)-2-pyridinyl]-3-methylbutan-1-one;hydrochloride (CID 157327069) is 1-[5-(aminomethyl)-2-pyridinyl]-3-methylbutan-1-ol;1-[5-(aminomethyl)-2-pyridinyl]-3-methylbutan-1-one;1-[5-(azidomethyl)-2-pyridinyl]-3-methylbutan-1-one;tert-butyl N-[[6-(1-hydroxy-3-methylbutyl)-3-pyridinyl]methyl]carbamate;tert-butyl N-[[6-(3-methylbutanoyl)-3-pyridinyl]methyl]carbamate;1-[5-(hydroxymethyl)-2-pyridinyl]-3-methylbutan-1-one;hydrochloride.
What is the SMILES notation for 1-[5-(aminomethyl)-2-pyridinyl]-3-methylbutan-1-ol;1-[5-(aminomethyl)-2-pyridinyl]-3-methylbutan-1-one;1-[5-(azidomethyl)-2-pyridinyl]-3-methylbutan-1-one;tert-butyl N-[[6-(1-hydroxy-3-methylbutyl)-3-pyridinyl]methyl]carbamate;tert-butyl N-[[6-(3-methylbutanoyl)-3-pyridinyl]methyl]carbamate;1-[5-(hydroxymethyl)-2-pyridinyl]-3-methylbutan-1-one;hydrochloride?
The canonical SMILES for 1-[5-(aminomethyl)-2-pyridinyl]-3-methylbutan-1-ol;1-[5-(aminomethyl)-2-pyridinyl]-3-methylbutan-1-one;1-[5-(azidomethyl)-2-pyridinyl]-3-methylbutan-1-one;tert-butyl N-[[6-(1-hydroxy-3-methylbutyl)-3-pyridinyl]methyl]carbamate;tert-butyl N-[[6-(3-methylbutanoyl)-3-pyridinyl]methyl]carbamate;1-[5-(hydroxymethyl)-2-pyridinyl]-3-methylbutan-1-one;hydrochloride is CC(C)CC(=O)c1ccc(CN)cn1.CC(C)CC(=O)c1ccc(CN=[N+]=[N-])cn1.CC(C)CC(=O)c1ccc(CNC(=O)OC(C)(C)C)cn1.CC(C)CC(=O)c1ccc(CO)cn1.CC(C)CC(O)c1ccc(CN)cn1.CC(C)CC(O)c1ccc(CNC(=O)OC(C)(C)C)cn1.Cl.
What is the InChIKey of 1-[5-(aminomethyl)-2-pyridinyl]-3-methylbutan-1-ol;1-[5-(aminomethyl)-2-pyridinyl]-3-methylbutan-1-one;1-[5-(azidomethyl)-2-pyridinyl]-3-methylbutan-1-one;tert-butyl N-[[6-(1-hydroxy-3-methylbutyl)-3-pyridinyl]methyl]carbamate;tert-butyl N-[[6-(3-methylbutanoyl)-3-pyridinyl]methyl]carbamate;1-[5-(hydroxymethyl)-2-pyridinyl]-3-methylbutan-1-one;hydrochloride?
The InChIKey is DZLAOZAZVVBYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3.C16H24N2O3.C11H14N4O.C11H18N2O.C11H16N2O.C11H15NO2.ClH/c2*1-11(2)8-14(19)13-7-6-12(9-17-13)10-18-15(20)21-16(3,4)5;1-8(2)5-11(16)10-4-3-9(6-13-10)7-14-15-12;2*1-8(2)5-11(14)10-4-3-9(6-12)7-13-10;1-8(2)5-11(14)10-4-3-9(7-13)6-12-10;/h6-7,9,11,14,19H,8,10H2,1-5H3,(H,18,20);6-7,9,11H,8,10H2,1-5H3,(H,18,20);3-4,6,8H,5,7H2,1-2H3;3-4,7-8,11,14H,5-6,12H2,1-2H3;3-4,7-8H,5-6,12H2,1-2H3;3-4,6,8,13H,5,7H2,1-2H3;1H.
What are the key properties of 1-[5-(aminomethyl)-2-pyridinyl]-3-methylbutan-1-ol;1-[5-(aminomethyl)-2-pyridinyl]-3-methylbutan-1-one;1-[5-(azidomethyl)-2-pyridinyl]-3-methylbutan-1-one;tert-butyl N-[[6-(1-hydroxy-3-methylbutyl)-3-pyridinyl]methyl]carbamate;tert-butyl N-[[6-(3-methylbutanoyl)-3-pyridinyl]methyl]carbamate;1-[5-(hydroxymethyl)-2-pyridinyl]-3-methylbutan-1-one;hydrochloride?
1-[5-(aminomethyl)-2-pyridinyl]-3-methylbutan-1-ol;1-[5-(aminomethyl)-2-pyridinyl]-3-methylbutan-1-one;1-[5-(azidomethyl)-2-pyridinyl]-3-methylbutan-1-one;tert-butyl N-[[6-(1-hydroxy-3-methylbutyl)-3-pyridinyl]methyl]carbamate;tert-butyl N-[[6-(3-methylbutanoyl)-3-pyridinyl]methyl]carbamate;1-[5-(hydroxymethyl)-2-pyridinyl]-3-methylbutan-1-one;hydrochloride has a molecular weight of 1421.28 g/mol, XLogP of 15.26, 27 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(aminomethyl)-2-pyridinyl]-3-methylbutan-1-ol;1-[5-(aminomethyl)-2-pyridinyl]-3-methylbutan-1-one;1-[5-(azidomethyl)-2-pyridinyl]-3-methylbutan-1-one;tert-butyl N-[[6-(1-hydroxy-3-methylbutyl)-3-pyridinyl]methyl]carbamate;tert-butyl N-[[6-(3-methylbutanoyl)-3-pyridinyl]methyl]carbamate;1-[5-(hydroxymethyl)-2-pyridinyl]-3-methylbutan-1-one;hydrochloride is sourced from PubChem (CID 157327069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).