3-(aminomethyl)-5-methyl-1-(3-phenyltriazol-4-yl)hexan-1-one

C16H22N4O — CID 114692061

IUPAC3-(aminomethyl)-5-methyl-1-(3-phenyltriazol-4-yl)hexan-1-one
SMILESCC(C)CC(CN)CC(=O)c1cnnn1-c1ccccc1
InChIInChI=1S/C16H22N4O/c1-12(2)8-13(10-17)9-16(21)15-11-18-19-20(15)14-6-4-3-5-7-14/h3-7,11-13H,8-10,17H2,1-2H3
InChIKeyCUSHZDFWLYNZKD-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.46
Rot. Bonds7

About 3-(aminomethyl)-5-methyl-1-(3-phenyltriazol-4-yl)hexan-1-one

3-(aminomethyl)-5-methyl-1-(3-phenyltriazol-4-yl)hexan-1-one (PubChem CID 114692061) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is 3-(aminomethyl)-5-methyl-1-(3-phenyltriazol-4-yl)hexan-1-one.

Molecular Properties

Compound Name3-(aminomethyl)-5-methyl-1-(3-phenyltriazol-4-yl)hexan-1-one
PubChem CID114692061
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name3-(aminomethyl)-5-methyl-1-(3-phenyltriazol-4-yl)hexan-1-one
SMILESCC(C)CC(CN)CC(=O)c1cnnn1-c1ccccc1
InChIInChI=1S/C16H22N4O/c1-12(2)8-13(10-17)9-16(21)15-11-18-19-20(15)14-6-4-3-5-7-14/h3-7,11-13H,8-10,17H2,1-2H3
InChIKeyCUSHZDFWLYNZKD-UHFFFAOYSA-N
XLogP2.46
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(aminomethyl)-5-methyl-1-(3-phenyltriazol-4-yl)hexan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-methylphenyl)-1-(3-phenyltriazol-4-yl)ethanone
CID 114685688
2-tert-butylsulfanyl-1-(3-phenyltriazol-4-yl)ethanone
CID 114685856
phenyl-(3-phenyltriazol-4-yl)methanone
CID 23266578
3-(aminomethyl)-5-methyl-1-(1-methylpyrazol-3-yl)hexan-1-one
CID 103133201
3-(aminomethyl)-5-methyl-1-naphthalen-2-ylhexan-1-one
CID 116576897
(4-aminophenyl)-(3-phenyltriazol-4-yl)methanone
CID 114691795
(E)-1-(3-phenyltriazol-4-yl)pent-2-en-1-one
CID 103454199
3-(aminomethyl)-1-(2,3-difluorophenyl)-5-methylhexan-1-one
CID 116576806
(1-aminocyclopropyl)-(3-phenyltriazol-4-yl)methanone
CID 114692058
(3-amino-4-methylphenyl)-(3-phenyltriazol-4-yl)methanone
CID 114691816
(3-fluoro-5-methylphenyl)-(3-phenyltriazol-4-yl)methanone
CID 114686118
2-(cyclohexen-1-yl)-1-(3-phenyltriazol-4-yl)ethanone
CID 114686222

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-5-methyl-1-(3-phenyltriazol-4-yl)hexan-1-one?
The IUPAC name of 3-(aminomethyl)-5-methyl-1-(3-phenyltriazol-4-yl)hexan-1-one (CID 114692061) is 3-(aminomethyl)-5-methyl-1-(3-phenyltriazol-4-yl)hexan-1-one.
What is the SMILES notation for 3-(aminomethyl)-5-methyl-1-(3-phenyltriazol-4-yl)hexan-1-one?
The canonical SMILES for 3-(aminomethyl)-5-methyl-1-(3-phenyltriazol-4-yl)hexan-1-one is CC(C)CC(CN)CC(=O)c1cnnn1-c1ccccc1.
What is the InChIKey of 3-(aminomethyl)-5-methyl-1-(3-phenyltriazol-4-yl)hexan-1-one?
The InChIKey is CUSHZDFWLYNZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O/c1-12(2)8-13(10-17)9-16(21)15-11-18-19-20(15)14-6-4-3-5-7-14/h3-7,11-13H,8-10,17H2,1-2H3.
What are the key properties of 3-(aminomethyl)-5-methyl-1-(3-phenyltriazol-4-yl)hexan-1-one?
3-(aminomethyl)-5-methyl-1-(3-phenyltriazol-4-yl)hexan-1-one has a molecular weight of 286.38 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-5-methyl-1-(3-phenyltriazol-4-yl)hexan-1-one is sourced from PubChem (CID 114692061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).