1-(3-methoxyphenyl)-1-(1,2,4-triazol-1-yl)butan-2-amine

C13H18N4O — CID 55018404

IUPAC1-(3-methoxyphenyl)-1-(1,2,4-triazol-1-yl)butan-2-amine
SMILESCCC(N)C(c1cccc(OC)c1)n1cncn1
InChIInChI=1S/C13H18N4O/c1-3-12(14)13(17-9-15-8-16-17)10-5-4-6-11(7-10)18-2/h4-9,12-13H,3,14H2,1-2H3
InChIKeyKKBNRLJYIGTVLT-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.61
Rot. Bonds5

About 1-(3-methoxyphenyl)-1-(1,2,4-triazol-1-yl)butan-2-amine

1-(3-methoxyphenyl)-1-(1,2,4-triazol-1-yl)butan-2-amine (PubChem CID 55018404) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-1-(1,2,4-triazol-1-yl)butan-2-amine.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-1-(1,2,4-triazol-1-yl)butan-2-amine
PubChem CID55018404
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name1-(3-methoxyphenyl)-1-(1,2,4-triazol-1-yl)butan-2-amine
SMILESCCC(N)C(c1cccc(OC)c1)n1cncn1
InChIInChI=1S/C13H18N4O/c1-3-12(14)13(17-9-15-8-16-17)10-5-4-6-11(7-10)18-2/h4-9,12-13H,3,14H2,1-2H3
InChIKeyKKBNRLJYIGTVLT-UHFFFAOYSA-N
XLogP1.61
TPSA65.96 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 ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-amino-1-(3-methoxyphenyl)butyl]pyrrolidine-3,4-diol
CID 106667955
1-(3-methoxyphenyl)-1-(1,4-oxazepan-4-yl)butan-2-amine
CID 62987584
1-(4-methoxyphenyl)-1-pyrazol-1-ylbutan-2-amine
CID 55015477
(2S)-N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 94042770
1-(2-ethyl-1-phenylbutyl)-1,2,4-triazole
CID 140995716
1-[1-[2-amino-1-(3-methoxyphenyl)butyl]pyrrolidin-3-yl]ethanol
CID 115964938
1-butan-2-yloxy-1-(3-methoxyphenyl)butan-2-amine
CID 55018410
(2S)-N-[(2S)-2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 94067857
2-(1-butan-2-ylpyrazol-3-yl)-1-(3-methoxyphenyl)ethanamine
CID 64785495
2-amino-2-(3-methoxyphenyl)acetonitrile
CID 13352448
(1R,2S)-2-amino-1-(3-methoxyphenyl)pentan-1-ol;hydrochloride
CID 66812884
(2S)-N-[(S)-(3-methoxyphenyl)-pyridin-3-ylmethyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 97213232

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-1-(1,2,4-triazol-1-yl)butan-2-amine?
The IUPAC name of 1-(3-methoxyphenyl)-1-(1,2,4-triazol-1-yl)butan-2-amine (CID 55018404) is 1-(3-methoxyphenyl)-1-(1,2,4-triazol-1-yl)butan-2-amine.
What is the SMILES notation for 1-(3-methoxyphenyl)-1-(1,2,4-triazol-1-yl)butan-2-amine?
The canonical SMILES for 1-(3-methoxyphenyl)-1-(1,2,4-triazol-1-yl)butan-2-amine is CCC(N)C(c1cccc(OC)c1)n1cncn1.
What is the InChIKey of 1-(3-methoxyphenyl)-1-(1,2,4-triazol-1-yl)butan-2-amine?
The InChIKey is KKBNRLJYIGTVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c1-3-12(14)13(17-9-15-8-16-17)10-5-4-6-11(7-10)18-2/h4-9,12-13H,3,14H2,1-2H3.
What are the key properties of 1-(3-methoxyphenyl)-1-(1,2,4-triazol-1-yl)butan-2-amine?
1-(3-methoxyphenyl)-1-(1,2,4-triazol-1-yl)butan-2-amine has a molecular weight of 246.31 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-1-(1,2,4-triazol-1-yl)butan-2-amine is sourced from PubChem (CID 55018404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).