2-[(1S)-1-amino-2-methylpropyl]-1H-pyridin-4-one;methane;methanol;(1S)-2-methyl-1-(4-phenylmethoxy-2-pyridinyl)propan-1-amine;dihydrochloride

C27H44Cl2N4O3 — CID 157273651

IUPAC2-[(1S)-1-amino-2-methylpropyl]-1H-pyridin-4-one;methane;methanol;(1S)-2-methyl-1-(4-phenylmethoxy-2-pyridinyl)propan-1-amine;dihydrochloride
SMILESC.CC(C)[C@H](N)c1cc(=O)cc[nH]1.CC(C)[C@H](N)c1cc(OCc2ccccc2)ccn1.CO.Cl.Cl
InChIInChI=1S/C16H20N2O.C9H14N2O.CH4O.CH4.2ClH/c1-12(2)16(17)15-10-14(8-9-18-15)19-11-13-6-4-3-5-7-13;1-6(2)9(10)8-5-7(12)3-4-11-8;1-2;;;/h3-10,12,16H,11,17H2,1-2H3;3-6,9H,10H2,1-2H3,(H,11,12);2H,1H3;1H4;2*1H/t16-;9-;;;;/m00..../s1
InChIKeyNAFNZORXSCILDU-MRFJRXFISA-N
MW543.58 g/mol
LogP5.44
Rot. Bonds7

About 2-[(1S)-1-amino-2-methylpropyl]-1H-pyridin-4-one;methane;methanol;(1S)-2-methyl-1-(4-phenylmethoxy-2-pyridinyl)propan-1-amine;dihydrochloride

2-[(1S)-1-amino-2-methylpropyl]-1H-pyridin-4-one;methane;methanol;(1S)-2-methyl-1-(4-phenylmethoxy-2-pyridinyl)propan-1-amine;dihydrochloride (PubChem CID 157273651) has the molecular formula C27H44Cl2N4O3 and a molecular weight of 543.58 g/mol. Its IUPAC name is 2-[(1S)-1-amino-2-methylpropyl]-1H-pyridin-4-one;methane;methanol;(1S)-2-methyl-1-(4-phenylmethoxy-2-pyridinyl)propan-1-amine;dihydrochloride.

Molecular Properties

Compound Name2-[(1S)-1-amino-2-methylpropyl]-1H-pyridin-4-one;methane;methanol;(1S)-2-methyl-1-(4-phenylmethoxy-2-pyridinyl)propan-1-amine;dihydrochloride
PubChem CID157273651
Molecular FormulaC27H44Cl2N4O3
Molecular Weight543.58 g/mol
Exact Mass542.28
IUPAC Name2-[(1S)-1-amino-2-methylpropyl]-1H-pyridin-4-one;methane;methanol;(1S)-2-methyl-1-(4-phenylmethoxy-2-pyridinyl)propan-1-amine;dihydrochloride
SMILESC.CC(C)[C@H](N)c1cc(=O)cc[nH]1.CC(C)[C@H](N)c1cc(OCc2ccccc2)ccn1.CO.Cl.Cl
InChIInChI=1S/C16H20N2O.C9H14N2O.CH4O.CH4.2ClH/c1-12(2)16(17)15-10-14(8-9-18-15)19-11-13-6-4-3-5-7-13;1-6(2)9(10)8-5-7(12)3-4-11-8;1-2;;;/h3-10,12,16H,11,17H2,1-2H3;3-6,9H,10H2,1-2H3,(H,11,12);2H,1H3;1H4;2*1H/t16-;9-;;;;/m00..../s1
InChIKeyNAFNZORXSCILDU-MRFJRXFISA-N
XLogP5.44
TPSA127.25 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.58
LogP ≤ 55.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[(1S)-1-amino-2-methylpropyl]-1H-pyridin-4-one;methane;methanol;(1S)-2-methyl-1-(4-phenylmethoxy-2-pyridinyl)propan-1-amine;dihydrochloride with MolForge

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Related Compounds

2-methyl-1-(4-phenylmethoxy-2-pyridinyl)propan-1-amine
CID 138675989
1-(4-phenylmethoxy-2-pyridinyl)ethanone
CID 151357228
(1S,2R)-1-amino-1-(3-phenylmethoxyphenyl)propan-2-ol
CID 171270166
1-[2,5-bis(phenylmethoxy)phenyl]propan-2-amine
CID 170864797
(1R)-2-methyl-1-pyridin-2-ylpropan-1-amine;dihydrochloride
CID 86767543
(4-phenylmethoxy-2-pyridinyl) carbamate
CID 175517268
(3-phenylmethoxyphenyl) (2S)-2-aminopropanoate
CID 67767154
2-[(1R)-1-amino-2-hydroxyethyl]-5-phenylmethoxyphenol;hydrochloride
CID 171234127
(2R)-1-(5-phenylmethoxy-1H-indol-3-yl)propan-2-amine
CID 129363588
2-ethyl-4-phenylmethoxypyridine
CID 130153338
2-(difluoromethoxy)-4-phenylmethoxypyridine
CID 18994132
(2R)-2-amino-2-(3-phenylmethoxyphenyl)ethanol
CID 66515455

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-2-methylpropyl]-1H-pyridin-4-one;methane;methanol;(1S)-2-methyl-1-(4-phenylmethoxy-2-pyridinyl)propan-1-amine;dihydrochloride?
The IUPAC name of 2-[(1S)-1-amino-2-methylpropyl]-1H-pyridin-4-one;methane;methanol;(1S)-2-methyl-1-(4-phenylmethoxy-2-pyridinyl)propan-1-amine;dihydrochloride (CID 157273651) is 2-[(1S)-1-amino-2-methylpropyl]-1H-pyridin-4-one;methane;methanol;(1S)-2-methyl-1-(4-phenylmethoxy-2-pyridinyl)propan-1-amine;dihydrochloride.
What is the SMILES notation for 2-[(1S)-1-amino-2-methylpropyl]-1H-pyridin-4-one;methane;methanol;(1S)-2-methyl-1-(4-phenylmethoxy-2-pyridinyl)propan-1-amine;dihydrochloride?
The canonical SMILES for 2-[(1S)-1-amino-2-methylpropyl]-1H-pyridin-4-one;methane;methanol;(1S)-2-methyl-1-(4-phenylmethoxy-2-pyridinyl)propan-1-amine;dihydrochloride is C.CC(C)[C@H](N)c1cc(=O)cc[nH]1.CC(C)[C@H](N)c1cc(OCc2ccccc2)ccn1.CO.Cl.Cl.
What is the InChIKey of 2-[(1S)-1-amino-2-methylpropyl]-1H-pyridin-4-one;methane;methanol;(1S)-2-methyl-1-(4-phenylmethoxy-2-pyridinyl)propan-1-amine;dihydrochloride?
The InChIKey is NAFNZORXSCILDU-MRFJRXFISA-N. The full InChI is InChI=1S/C16H20N2O.C9H14N2O.CH4O.CH4.2ClH/c1-12(2)16(17)15-10-14(8-9-18-15)19-11-13-6-4-3-5-7-13;1-6(2)9(10)8-5-7(12)3-4-11-8;1-2;;;/h3-10,12,16H,11,17H2,1-2H3;3-6,9H,10H2,1-2H3,(H,11,12);2H,1H3;1H4;2*1H/t16-;9-;;;;/m00..../s1.
What are the key properties of 2-[(1S)-1-amino-2-methylpropyl]-1H-pyridin-4-one;methane;methanol;(1S)-2-methyl-1-(4-phenylmethoxy-2-pyridinyl)propan-1-amine;dihydrochloride?
2-[(1S)-1-amino-2-methylpropyl]-1H-pyridin-4-one;methane;methanol;(1S)-2-methyl-1-(4-phenylmethoxy-2-pyridinyl)propan-1-amine;dihydrochloride has a molecular weight of 543.58 g/mol, XLogP of 5.44, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-amino-2-methylpropyl]-1H-pyridin-4-one;methane;methanol;(1S)-2-methyl-1-(4-phenylmethoxy-2-pyridinyl)propan-1-amine;dihydrochloride is sourced from PubChem (CID 157273651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).