(1S)-1-(2-methoxyphenyl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine

C13H18N4O — CID 81397730

IUPAC(1S)-1-(2-methoxyphenyl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine
SMILESCOc1ccccc1[C@H](C)NCc1cn(C)nn1
InChIInChI=1S/C13H18N4O/c1-10(12-6-4-5-7-13(12)18-3)14-8-11-9-17(2)16-15-11/h4-7,9-10,14H,8H2,1-3H3/t10-/m0/s1
InChIKeyBWNSHMHOERUMSP-JTQLQIEISA-N
MW246.31 g/mol
LogP1.67
Rot. Bonds5

About (1S)-1-(2-methoxyphenyl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine

(1S)-1-(2-methoxyphenyl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine (PubChem CID 81397730) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is (1S)-1-(2-methoxyphenyl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(2-methoxyphenyl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine
PubChem CID81397730
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name(1S)-1-(2-methoxyphenyl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine
SMILESCOc1ccccc1[C@H](C)NCc1cn(C)nn1
InChIInChI=1S/C13H18N4O/c1-10(12-6-4-5-7-13(12)18-3)14-8-11-9-17(2)16-15-11/h4-7,9-10,14H,8H2,1-3H3/t10-/m0/s1
InChIKeyBWNSHMHOERUMSP-JTQLQIEISA-N
XLogP1.67
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,5-dimethoxyphenyl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine
CID 62757409
3-[4-[[[(1R)-1-(2-methoxyphenyl)ethyl]amino]methyl]triazol-1-yl]propan-1-ol
CID 81389472
(1R)-N-[(1-methyltriazol-4-yl)methyl]-1-phenylethanamine
CID 79032580
(1S)-N-[(1-methyltriazol-4-yl)methyl]-1-phenylethanamine
CID 79033159
(1R)-1-(2-methoxyphenyl)-N-[(2-methyltetrazol-5-yl)methyl]ethanamine
CID 107042579
1-(2-methoxyphenyl)-N-[(1-methyltriazol-4-yl)methyl]methanamine
CID 62757557
1-(2-methoxyphenyl)-N-[(3-methyltriazol-4-yl)methyl]ethanamine
CID 115682134
1-(2,4-dimethylphenyl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine
CID 62755447
(1S)-1-(2-methoxyphenyl)-N-[(6-methoxy-2-pyridinyl)methyl]ethanamine
CID 81397060
1-(2-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]ethanamine
CID 43177778
N-[(1-methyltriazol-4-yl)methyl]-4-phenylbutan-2-amine
CID 62757202
1-(2-methoxyphenyl)-N-[(5-methyl-2-pyridinyl)methyl]ethanamine
CID 80708293

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-methoxyphenyl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine?
The IUPAC name of (1S)-1-(2-methoxyphenyl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine (CID 81397730) is (1S)-1-(2-methoxyphenyl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine.
What is the SMILES notation for (1S)-1-(2-methoxyphenyl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine?
The canonical SMILES for (1S)-1-(2-methoxyphenyl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine is COc1ccccc1[C@H](C)NCc1cn(C)nn1.
What is the InChIKey of (1S)-1-(2-methoxyphenyl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine?
The InChIKey is BWNSHMHOERUMSP-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18N4O/c1-10(12-6-4-5-7-13(12)18-3)14-8-11-9-17(2)16-15-11/h4-7,9-10,14H,8H2,1-3H3/t10-/m0/s1.
What are the key properties of (1S)-1-(2-methoxyphenyl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine?
(1S)-1-(2-methoxyphenyl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine has a molecular weight of 246.31 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-methoxyphenyl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 81397730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).