2-bromo-5-methylpyridine;tert-butyl N-(4-aminocyclohexyl)carbamate;methyl-N-[4-[(5-methyl-2-pyridinyl)methyl]cyclohexyl]boronamidic acid;4-[(5-methyl-2-pyridinyl)methyl]cyclohexan-1-amine;hydrochloride

C44H72BBrClN7O3 — CID 159291685

IUPAC2-bromo-5-methylpyridine;tert-butyl N-(4-aminocyclohexyl)carbamate;methyl-N-[4-[(5-methyl-2-pyridinyl)methyl]cyclohexyl]boronamidic acid;4-[(5-methyl-2-pyridinyl)methyl]cyclohexan-1-amine;hydrochloride
SMILESCB(O)NC1CCC(Cc2ccc(C)cn2)CC1.CC(C)(C)OC(=O)NC1CCC(N)CC1.Cc1ccc(Br)nc1.Cc1ccc(CC2CCC(N)CC2)nc1.Cl
InChIInChI=1S/C14H23BN2O.C13H20N2.C11H22N2O2.C6H6BrN.ClH/c1-11-3-6-14(16-10-11)9-12-4-7-13(8-5-12)17-15(2)18;1-10-2-7-13(15-9-10)8-11-3-5-12(14)6-4-11;1-11(2,3)15-10(14)13-9-6-4-8(12)5-7-9;1-5-2-3-6(7)8-4-5;/h3,6,10,12-13,17-18H,4-5,7-9H2,1-2H3;2,7,9,11-12H,3-6,8,14H2,1H3;8-9H,4-7,12H2,1-3H3,(H,13,14);2-4H,1H3;1H
InChIKeyCKSRZYHXOZUBCG-UHFFFAOYSA-N
MW873.27 g/mol
LogP9.00
Rot. Bonds7

About 2-bromo-5-methylpyridine;tert-butyl N-(4-aminocyclohexyl)carbamate;methyl-N-[4-[(5-methyl-2-pyridinyl)methyl]cyclohexyl]boronamidic acid;4-[(5-methyl-2-pyridinyl)methyl]cyclohexan-1-amine;hydrochloride

2-bromo-5-methylpyridine;tert-butyl N-(4-aminocyclohexyl)carbamate;methyl-N-[4-[(5-methyl-2-pyridinyl)methyl]cyclohexyl]boronamidic acid;4-[(5-methyl-2-pyridinyl)methyl]cyclohexan-1-amine;hydrochloride (PubChem CID 159291685) has the molecular formula C44H72BBrClN7O3 and a molecular weight of 873.27 g/mol. Its IUPAC name is 2-bromo-5-methylpyridine;tert-butyl N-(4-aminocyclohexyl)carbamate;methyl-N-[4-[(5-methyl-2-pyridinyl)methyl]cyclohexyl]boronamidic acid;4-[(5-methyl-2-pyridinyl)methyl]cyclohexan-1-amine;hydrochloride.

Molecular Properties

Compound Name2-bromo-5-methylpyridine;tert-butyl N-(4-aminocyclohexyl)carbamate;methyl-N-[4-[(5-methyl-2-pyridinyl)methyl]cyclohexyl]boronamidic acid;4-[(5-methyl-2-pyridinyl)methyl]cyclohexan-1-amine;hydrochloride
PubChem CID159291685
Molecular FormulaC44H72BBrClN7O3
Molecular Weight873.27 g/mol
Exact Mass871.47
IUPAC Name2-bromo-5-methylpyridine;tert-butyl N-(4-aminocyclohexyl)carbamate;methyl-N-[4-[(5-methyl-2-pyridinyl)methyl]cyclohexyl]boronamidic acid;4-[(5-methyl-2-pyridinyl)methyl]cyclohexan-1-amine;hydrochloride
SMILESCB(O)NC1CCC(Cc2ccc(C)cn2)CC1.CC(C)(C)OC(=O)NC1CCC(N)CC1.Cc1ccc(Br)nc1.Cc1ccc(CC2CCC(N)CC2)nc1.Cl
InChIInChI=1S/C14H23BN2O.C13H20N2.C11H22N2O2.C6H6BrN.ClH/c1-11-3-6-14(16-10-11)9-12-4-7-13(8-5-12)17-15(2)18;1-10-2-7-13(15-9-10)8-11-3-5-12(14)6-4-11;1-11(2,3)15-10(14)13-9-6-4-8(12)5-7-9;1-5-2-3-6(7)8-4-5;/h3,6,10,12-13,17-18H,4-5,7-9H2,1-2H3;2,7,9,11-12H,3-6,8,14H2,1H3;8-9H,4-7,12H2,1-3H3,(H,13,14);2-4H,1H3;1H
InChIKeyCKSRZYHXOZUBCG-UHFFFAOYSA-N
XLogP9.00
TPSA161.30 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.27
LogP ≤ 59.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-bromo-5-methylpyridine;tert-butyl N-(4-aminocyclohexyl)carbamate;methyl-N-[4-[(5-methyl-2-pyridinyl)methyl]cyclohexyl]boronamidic acid;4-[(5-methyl-2-pyridinyl)methyl]cyclohexan-1-amine;hydrochloride with MolForge

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Related Compounds

tert-butyl N-(4-aminocyclohexyl)carbamate;dihydrochloride
CID 140801985
(4-aminocyclohexyl)methanol;tert-butyl N-[4-(hydroxymethyl)cyclohexyl]carbamate;hydrochloride
CID 159376194
tert-butyl N-(4-aminocyclooctyl)carbamate
CID 147656644
tert-butyl N-[(1R,3R)-3-[(6-bromo-3-pyridinyl)oxy]cyclopentyl]carbamate
CID 169188311
2-bromo-5-methylpyridine;methyl (2S)-3-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-(trifluoromethyl)-2-pyridinyl]propanoate
CID 158085665
N-(4-aminocyclohexyl)-2-(dimethylamino)acetamide;tert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl N-[4-[[2-(dimethylamino)acetyl]amino]cyclohexyl]carbamate
CID 161291088
tert-butyl N-(3-aminocyclopentyl)carbamate;hydrochloride
CID 45156792
4-[(4-aminocyclohexyl)methyl]cyclohexan-1-amine;tert-butyl N-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;hydrate
CID 160778406
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-methyl-2-pyridinyl)propanoate
CID 118017216
tert-butyl N-[(3S)-1-(5-methyl-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 71634683
tert-butyl N-[(3R)-1-(5-methyl-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 71634685
tert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl N-[4-[(3-hydroxy-2,2-dimethylpropanoyl)amino]cyclohexyl]carbamate
CID 159889394

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-methylpyridine;tert-butyl N-(4-aminocyclohexyl)carbamate;methyl-N-[4-[(5-methyl-2-pyridinyl)methyl]cyclohexyl]boronamidic acid;4-[(5-methyl-2-pyridinyl)methyl]cyclohexan-1-amine;hydrochloride?
The IUPAC name of 2-bromo-5-methylpyridine;tert-butyl N-(4-aminocyclohexyl)carbamate;methyl-N-[4-[(5-methyl-2-pyridinyl)methyl]cyclohexyl]boronamidic acid;4-[(5-methyl-2-pyridinyl)methyl]cyclohexan-1-amine;hydrochloride (CID 159291685) is 2-bromo-5-methylpyridine;tert-butyl N-(4-aminocyclohexyl)carbamate;methyl-N-[4-[(5-methyl-2-pyridinyl)methyl]cyclohexyl]boronamidic acid;4-[(5-methyl-2-pyridinyl)methyl]cyclohexan-1-amine;hydrochloride.
What is the SMILES notation for 2-bromo-5-methylpyridine;tert-butyl N-(4-aminocyclohexyl)carbamate;methyl-N-[4-[(5-methyl-2-pyridinyl)methyl]cyclohexyl]boronamidic acid;4-[(5-methyl-2-pyridinyl)methyl]cyclohexan-1-amine;hydrochloride?
The canonical SMILES for 2-bromo-5-methylpyridine;tert-butyl N-(4-aminocyclohexyl)carbamate;methyl-N-[4-[(5-methyl-2-pyridinyl)methyl]cyclohexyl]boronamidic acid;4-[(5-methyl-2-pyridinyl)methyl]cyclohexan-1-amine;hydrochloride is CB(O)NC1CCC(Cc2ccc(C)cn2)CC1.CC(C)(C)OC(=O)NC1CCC(N)CC1.Cc1ccc(Br)nc1.Cc1ccc(CC2CCC(N)CC2)nc1.Cl.
What is the InChIKey of 2-bromo-5-methylpyridine;tert-butyl N-(4-aminocyclohexyl)carbamate;methyl-N-[4-[(5-methyl-2-pyridinyl)methyl]cyclohexyl]boronamidic acid;4-[(5-methyl-2-pyridinyl)methyl]cyclohexan-1-amine;hydrochloride?
The InChIKey is CKSRZYHXOZUBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BN2O.C13H20N2.C11H22N2O2.C6H6BrN.ClH/c1-11-3-6-14(16-10-11)9-12-4-7-13(8-5-12)17-15(2)18;1-10-2-7-13(15-9-10)8-11-3-5-12(14)6-4-11;1-11(2,3)15-10(14)13-9-6-4-8(12)5-7-9;1-5-2-3-6(7)8-4-5;/h3,6,10,12-13,17-18H,4-5,7-9H2,1-2H3;2,7,9,11-12H,3-6,8,14H2,1H3;8-9H,4-7,12H2,1-3H3,(H,13,14);2-4H,1H3;1H.
What are the key properties of 2-bromo-5-methylpyridine;tert-butyl N-(4-aminocyclohexyl)carbamate;methyl-N-[4-[(5-methyl-2-pyridinyl)methyl]cyclohexyl]boronamidic acid;4-[(5-methyl-2-pyridinyl)methyl]cyclohexan-1-amine;hydrochloride?
2-bromo-5-methylpyridine;tert-butyl N-(4-aminocyclohexyl)carbamate;methyl-N-[4-[(5-methyl-2-pyridinyl)methyl]cyclohexyl]boronamidic acid;4-[(5-methyl-2-pyridinyl)methyl]cyclohexan-1-amine;hydrochloride has a molecular weight of 873.27 g/mol, XLogP of 9.00, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-methylpyridine;tert-butyl N-(4-aminocyclohexyl)carbamate;methyl-N-[4-[(5-methyl-2-pyridinyl)methyl]cyclohexyl]boronamidic acid;4-[(5-methyl-2-pyridinyl)methyl]cyclohexan-1-amine;hydrochloride is sourced from PubChem (CID 159291685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).