(2S)-N-[(2-methoxyphenyl)methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine

C13H18N4O — CID 129369537

IUPAC(2S)-N-[(2-methoxyphenyl)methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine
SMILESCOc1ccccc1CN[C@@H](C)Cn1cncn1
InChIInChI=1S/C13H18N4O/c1-11(8-17-10-14-9-16-17)15-7-12-5-3-4-6-13(12)18-2/h3-6,9-11,15H,7-8H2,1-2H3/t11-/m0/s1
InChIKeyZHNZLGIFCKHGCM-NSHDSACASA-N
MW246.31 g/mol
LogP1.47
Rot. Bonds6

About (2S)-N-[(2-methoxyphenyl)methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine

(2S)-N-[(2-methoxyphenyl)methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine (PubChem CID 129369537) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is (2S)-N-[(2-methoxyphenyl)methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine.

Molecular Properties

Compound Name(2S)-N-[(2-methoxyphenyl)methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine
PubChem CID129369537
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name(2S)-N-[(2-methoxyphenyl)methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine
SMILESCOc1ccccc1CN[C@@H](C)Cn1cncn1
InChIInChI=1S/C13H18N4O/c1-11(8-17-10-14-9-16-17)15-7-12-5-3-4-6-13(12)18-2/h3-6,9-11,15H,7-8H2,1-2H3/t11-/m0/s1
InChIKeyZHNZLGIFCKHGCM-NSHDSACASA-N
XLogP1.47
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2-methoxyphenyl)methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine
CID 60590081
N-(pyridin-4-ylmethyl)-1-(1,2,4-triazol-1-yl)propan-2-amine
CID 115595990
(2R)-2-N-[(2-methoxyphenyl)methyl]propane-1,2-diamine
CID 104867958
N-[(2-methoxyphenyl)methyl]propan-2-amine
CID 11458027
(2R)-N-[[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine
CID 95208009
(2R,3S)-3-(4-methoxyphenyl)-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]butan-2-amine
CID 97230919
N-(5H-pyrrolo[2,3-b]pyrazin-7-ylmethyl)-1-(1,2,4-triazol-1-yl)propan-2-amine
CID 167842759
(2S)-N-[(2,4-dimethoxyphenyl)methyl]-1-pyrazol-1-ylpropan-2-amine
CID 93046419
3-N-[(2-methoxyphenyl)methyl]-1-N,1-N-dimethylbutane-1,3-diamine
CID 54963960
1-cyclopropyl-N-[(2-methoxyphenyl)methyl]propan-2-amine
CID 63990355
1-(2-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]ethanamine
CID 43177778
(2S)-N-[(4-bromo-3-methylphenyl)methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine
CID 95902252

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2-methoxyphenyl)methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine?
The IUPAC name of (2S)-N-[(2-methoxyphenyl)methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine (CID 129369537) is (2S)-N-[(2-methoxyphenyl)methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine.
What is the SMILES notation for (2S)-N-[(2-methoxyphenyl)methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine?
The canonical SMILES for (2S)-N-[(2-methoxyphenyl)methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine is COc1ccccc1CN[C@@H](C)Cn1cncn1.
What is the InChIKey of (2S)-N-[(2-methoxyphenyl)methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine?
The InChIKey is ZHNZLGIFCKHGCM-NSHDSACASA-N. The full InChI is InChI=1S/C13H18N4O/c1-11(8-17-10-14-9-16-17)15-7-12-5-3-4-6-13(12)18-2/h3-6,9-11,15H,7-8H2,1-2H3/t11-/m0/s1.
What are the key properties of (2S)-N-[(2-methoxyphenyl)methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine?
(2S)-N-[(2-methoxyphenyl)methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine has a molecular weight of 246.31 g/mol, XLogP of 1.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2-methoxyphenyl)methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine is sourced from PubChem (CID 129369537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).