(1S)-1-(3-methoxyphenyl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]ethanamine

C16H24N4O — CID 81354542

IUPAC(1S)-1-(3-methoxyphenyl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]ethanamine
SMILESCOc1cccc([C@H](C)NCc2ncnn2CC(C)C)c1
InChIInChI=1S/C16H24N4O/c1-12(2)10-20-16(18-11-19-20)9-17-13(3)14-6-5-7-15(8-14)21-4/h5-8,11-13,17H,9-10H2,1-4H3/t13-/m0/s1
InChIKeyPMMBTQOXFAIPSM-ZDUSSCGKSA-N
MW288.39 g/mol
LogP2.79
Rot. Bonds7

About (1S)-1-(3-methoxyphenyl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]ethanamine

(1S)-1-(3-methoxyphenyl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]ethanamine (PubChem CID 81354542) has the molecular formula C16H24N4O and a molecular weight of 288.39 g/mol. Its IUPAC name is (1S)-1-(3-methoxyphenyl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(3-methoxyphenyl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]ethanamine
PubChem CID81354542
Molecular FormulaC16H24N4O
Molecular Weight288.39 g/mol
Exact Mass288.20
IUPAC Name(1S)-1-(3-methoxyphenyl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]ethanamine
SMILESCOc1cccc([C@H](C)NCc2ncnn2CC(C)C)c1
InChIInChI=1S/C16H24N4O/c1-12(2)10-20-16(18-11-19-20)9-17-13(3)14-6-5-7-15(8-14)21-4/h5-8,11-13,17H,9-10H2,1-4H3/t13-/m0/s1
InChIKeyPMMBTQOXFAIPSM-ZDUSSCGKSA-N
XLogP2.79
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1R)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-1-pyridin-4-ylethanamine
CID 81409705
(1R)-1-(4-chlorophenyl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]ethanamine
CID 81353293
(1R)-1-(furan-2-yl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]ethanamine
CID 81400665
N-[1-(3-methoxyphenyl)ethyl]-3-methylbutan-1-amine
CID 43193047
(1R)-1-(2-chlorophenyl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]ethanamine
CID 81378193
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 103729437
1-(3-methoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
CID 60945948
(1R)-N-[(2-bromophenyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 81376650
1-(3-methoxyphenyl)-N-(thiophen-2-ylmethyl)ethanamine
CID 43204723
(1R)-1-(3-methoxyphenyl)-N-(thiophen-2-ylmethyl)ethanamine
CID 28668693
(1R)-1-(3-methoxyphenyl)-N-(1,3-thiazol-4-ylmethyl)ethanamine
CID 81376055
N-(1H-imidazol-2-ylmethyl)-1-(3-methoxyphenyl)ethanamine
CID 54976078

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-methoxyphenyl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]ethanamine?
The IUPAC name of (1S)-1-(3-methoxyphenyl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]ethanamine (CID 81354542) is (1S)-1-(3-methoxyphenyl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]ethanamine.
What is the SMILES notation for (1S)-1-(3-methoxyphenyl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]ethanamine?
The canonical SMILES for (1S)-1-(3-methoxyphenyl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]ethanamine is COc1cccc([C@H](C)NCc2ncnn2CC(C)C)c1.
What is the InChIKey of (1S)-1-(3-methoxyphenyl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]ethanamine?
The InChIKey is PMMBTQOXFAIPSM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H24N4O/c1-12(2)10-20-16(18-11-19-20)9-17-13(3)14-6-5-7-15(8-14)21-4/h5-8,11-13,17H,9-10H2,1-4H3/t13-/m0/s1.
What are the key properties of (1S)-1-(3-methoxyphenyl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]ethanamine?
(1S)-1-(3-methoxyphenyl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]ethanamine has a molecular weight of 288.39 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-methoxyphenyl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]ethanamine is sourced from PubChem (CID 81354542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).