N-[(4-methoxy-2,5-dimethylphenyl)methyl]-1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethanamine

C17H26N4O — CID 131938387

IUPACN-[(4-methoxy-2,5-dimethylphenyl)methyl]-1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethanamine
SMILESCOc1cc(C)c(CNC(C)c2nncn2C(C)C)cc1C
InChIInChI=1S/C17H26N4O/c1-11(2)21-10-19-20-17(21)14(5)18-9-15-7-13(4)16(22-6)8-12(15)3/h7-8,10-11,14,18H,9H2,1-6H3
InChIKeyIRZWPTQIFMAHDO-UHFFFAOYSA-N
MW302.42 g/mol
LogP3.34
Rot. Bonds6

About N-[(4-methoxy-2,5-dimethylphenyl)methyl]-1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethanamine

N-[(4-methoxy-2,5-dimethylphenyl)methyl]-1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethanamine (PubChem CID 131938387) has the molecular formula C17H26N4O and a molecular weight of 302.42 g/mol. Its IUPAC name is N-[(4-methoxy-2,5-dimethylphenyl)methyl]-1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethanamine.

Molecular Properties

Compound NameN-[(4-methoxy-2,5-dimethylphenyl)methyl]-1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethanamine
PubChem CID131938387
Molecular FormulaC17H26N4O
Molecular Weight302.42 g/mol
Exact Mass302.21
IUPAC NameN-[(4-methoxy-2,5-dimethylphenyl)methyl]-1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethanamine
SMILESCOc1cc(C)c(CNC(C)c2nncn2C(C)C)cc1C
InChIInChI=1S/C17H26N4O/c1-11(2)21-10-19-20-17(21)14(5)18-9-15-7-13(4)16(22-6)8-12(15)3/h7-8,10-11,14,18H,9H2,1-6H3
InChIKeyIRZWPTQIFMAHDO-UHFFFAOYSA-N
XLogP3.34
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-methoxy-2,5-dimethylphenyl)methylamino]propanenitrile
CID 115130132
N-[(2,5-dimethoxy-4-methylphenyl)methyl]propan-2-amine
CID 95446206
[(4-methoxy-2,5-dimethylphenyl)methylamino]methanethiol
CID 115227904
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methoxy-4-methylphenyl)ethanamine
CID 103777622
2-methyl-1-(4-propan-2-yl-1,2,4-triazol-3-yl)butan-1-amine
CID 62697766
3-(3,4-dimethoxyphenyl)-4-propan-2-yl-1,2,4-triazole
CID 113301041
1-(4-ethylphenyl)-N-[(2,4,5-trimethylphenyl)methyl]ethanamine
CID 43221514
methyl 2-[(2,4,5-trimethylphenyl)methylamino]propanoate
CID 60781980
2-[[(4-methoxy-2,5-dimethylphenyl)methylamino]methyl]-3-methylbutanenitrile
CID 115254466
(2R)-2-[(4,5-dimethoxy-2-methylphenyl)methylamino]propanoic acid
CID 83194866
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methoxyphenyl)ethanamine
CID 103777568
2-[2-(4-methoxy-2,5-dimethylphenyl)ethylamino]propan-1-ol
CID 112513281

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxy-2,5-dimethylphenyl)methyl]-1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethanamine?
The IUPAC name of N-[(4-methoxy-2,5-dimethylphenyl)methyl]-1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethanamine (CID 131938387) is N-[(4-methoxy-2,5-dimethylphenyl)methyl]-1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethanamine.
What is the SMILES notation for N-[(4-methoxy-2,5-dimethylphenyl)methyl]-1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethanamine?
The canonical SMILES for N-[(4-methoxy-2,5-dimethylphenyl)methyl]-1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethanamine is COc1cc(C)c(CNC(C)c2nncn2C(C)C)cc1C.
What is the InChIKey of N-[(4-methoxy-2,5-dimethylphenyl)methyl]-1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethanamine?
The InChIKey is IRZWPTQIFMAHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O/c1-11(2)21-10-19-20-17(21)14(5)18-9-15-7-13(4)16(22-6)8-12(15)3/h7-8,10-11,14,18H,9H2,1-6H3.
What are the key properties of N-[(4-methoxy-2,5-dimethylphenyl)methyl]-1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethanamine?
N-[(4-methoxy-2,5-dimethylphenyl)methyl]-1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethanamine has a molecular weight of 302.42 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxy-2,5-dimethylphenyl)methyl]-1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethanamine is sourced from PubChem (CID 131938387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).