(1S)-1-(4-methoxy-3-methylphenyl)-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]ethanamine

C19H22N4O — CID 99853538

IUPAC(1S)-1-(4-methoxy-3-methylphenyl)-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]ethanamine
SMILESCOc1ccc([C@H](C)NCc2cccc(-c3ncn[nH]3)c2)cc1C
InChIInChI=1S/C19H22N4O/c1-13-9-16(7-8-18(13)24-3)14(2)20-11-15-5-4-6-17(10-15)19-21-12-22-23-19/h4-10,12,14,20H,11H2,1-3H3,(H,21,22,23)/t14-/m0/s1
InChIKeyMIHPPDXVDXIBCM-AWEZNQCLSA-N
MW322.41 g/mol
LogP3.64
Rot. Bonds6

About (1S)-1-(4-methoxy-3-methylphenyl)-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]ethanamine

(1S)-1-(4-methoxy-3-methylphenyl)-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]ethanamine (PubChem CID 99853538) has the molecular formula C19H22N4O and a molecular weight of 322.41 g/mol. Its IUPAC name is (1S)-1-(4-methoxy-3-methylphenyl)-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(4-methoxy-3-methylphenyl)-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]ethanamine
PubChem CID99853538
Molecular FormulaC19H22N4O
Molecular Weight322.41 g/mol
Exact Mass322.18
IUPAC Name(1S)-1-(4-methoxy-3-methylphenyl)-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]ethanamine
SMILESCOc1ccc([C@H](C)NCc2cccc(-c3ncn[nH]3)c2)cc1C
InChIInChI=1S/C19H22N4O/c1-13-9-16(7-8-18(13)24-3)14(2)20-11-15-5-4-6-17(10-15)19-21-12-22-23-19/h4-10,12,14,20H,11H2,1-3H3,(H,21,22,23)/t14-/m0/s1
InChIKeyMIHPPDXVDXIBCM-AWEZNQCLSA-N
XLogP3.64
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S)-1-(4-methoxy-3-methylphenyl)-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]ethanamine with MolForge

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Related Compounds

N-[[3-(4-methoxy-3-methylphenyl)phenyl]methyl]propan-2-amine
CID 61034457
1-(3-fluorophenyl)-N-[(4-methoxy-3-methylphenyl)methyl]ethanamine
CID 43233112
(2S)-1-[1-[3-(1H-1,2,4-triazol-5-yl)phenyl]ethylamino]propan-2-ol
CID 22853921
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 111793901
N-[(3-methoxyphenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine
CID 113346006
1-[3-(difluoromethoxy)phenyl]-N-[(4-methoxy-3-methylphenyl)methyl]ethanamine
CID 119126832
(1S)-N-[(4-methoxy-3-methylphenyl)methyl]-1-(5-phenyl-1H-imidazol-2-yl)ethanamine
CID 89492565
3-[[[(1S)-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]ethyl]amino]methyl]phenol
CID 95336432
1-(3-bromo-4-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]ethanamine
CID 43230853
[3-[1-[(4-methoxy-3-methylphenyl)methylamino]ethyl]phenyl] acetate
CID 22011044
1-(2,2-diphenylethyl)-2-methyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111796619
1-(4-methoxy-3-methylphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine
CID 54885267

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-methoxy-3-methylphenyl)-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]ethanamine?
The IUPAC name of (1S)-1-(4-methoxy-3-methylphenyl)-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]ethanamine (CID 99853538) is (1S)-1-(4-methoxy-3-methylphenyl)-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]ethanamine.
What is the SMILES notation for (1S)-1-(4-methoxy-3-methylphenyl)-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]ethanamine?
The canonical SMILES for (1S)-1-(4-methoxy-3-methylphenyl)-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]ethanamine is COc1ccc([C@H](C)NCc2cccc(-c3ncn[nH]3)c2)cc1C.
What is the InChIKey of (1S)-1-(4-methoxy-3-methylphenyl)-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]ethanamine?
The InChIKey is MIHPPDXVDXIBCM-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H22N4O/c1-13-9-16(7-8-18(13)24-3)14(2)20-11-15-5-4-6-17(10-15)19-21-12-22-23-19/h4-10,12,14,20H,11H2,1-3H3,(H,21,22,23)/t14-/m0/s1.
What are the key properties of (1S)-1-(4-methoxy-3-methylphenyl)-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]ethanamine?
(1S)-1-(4-methoxy-3-methylphenyl)-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]ethanamine has a molecular weight of 322.41 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-methoxy-3-methylphenyl)-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]ethanamine is sourced from PubChem (CID 99853538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).