2-benzyl-3-(1-methyltriazol-4-yl)-N-propylpropan-1-amine

C16H24N4 — CID 107052862

IUPAC2-benzyl-3-(1-methyltriazol-4-yl)-N-propylpropan-1-amine
SMILESCCCNCC(Cc1ccccc1)Cc1cn(C)nn1
InChIInChI=1S/C16H24N4/c1-3-9-17-12-15(10-14-7-5-4-6-8-14)11-16-13-20(2)19-18-16/h4-8,13,15,17H,3,9-12H2,1-2H3
InChIKeyXBFGHKVDNMCEQC-UHFFFAOYSA-N
MW272.40 g/mol
LogP2.22
Rot. Bonds8

About 2-benzyl-3-(1-methyltriazol-4-yl)-N-propylpropan-1-amine

2-benzyl-3-(1-methyltriazol-4-yl)-N-propylpropan-1-amine (PubChem CID 107052862) has the molecular formula C16H24N4 and a molecular weight of 272.40 g/mol. Its IUPAC name is 2-benzyl-3-(1-methyltriazol-4-yl)-N-propylpropan-1-amine.

Molecular Properties

Compound Name2-benzyl-3-(1-methyltriazol-4-yl)-N-propylpropan-1-amine
PubChem CID107052862
Molecular FormulaC16H24N4
Molecular Weight272.40 g/mol
Exact Mass272.20
IUPAC Name2-benzyl-3-(1-methyltriazol-4-yl)-N-propylpropan-1-amine
SMILESCCCNCC(Cc1ccccc1)Cc1cn(C)nn1
InChIInChI=1S/C16H24N4/c1-3-9-17-12-15(10-14-7-5-4-6-8-14)11-16-13-20(2)19-18-16/h4-8,13,15,17H,3,9-12H2,1-2H3
InChIKeyXBFGHKVDNMCEQC-UHFFFAOYSA-N
XLogP2.22
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.40
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-benzyl-3-(1-methyltriazol-4-yl)-N-propylpropan-1-amine 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-[(1-methyltriazol-4-yl)methyl]-N-propylpentan-1-amine
CID 107052901
2-benzyl-3-phenyl-N-propylpropan-1-amine
CID 62530255
2-(2-bromophenyl)-3-(1-methyltriazol-4-yl)-N-propylpropan-1-amine
CID 107053492
N-ethyl-2-[(3-methoxyphenyl)methyl]-3-(1-methyltriazol-4-yl)propan-1-amine
CID 107053022
4-(1-methyltriazol-4-yl)-2-phenyl-N-propylbutan-1-amine
CID 107059234
2-benzyl-4-(1-methylpyrazol-4-yl)-N-propylbutan-1-amine
CID 103014292
2-[(4-chlorophenyl)methyl]-N-methyl-3-(1-methyltriazol-4-yl)propan-1-amine
CID 107052956
2-(4-chlorophenyl)-3-(1-methyltriazol-4-yl)-N-propylpropan-1-amine
CID 107053398
2-(4-fluorophenyl)-3-(1-methyltriazol-4-yl)-N-propylpropan-1-amine
CID 107053400
2-[(3-bromophenyl)methyl]-N-methyl-3-(1-methyltriazol-4-yl)propan-1-amine
CID 107053010
2-benzyl-N-propylheptan-1-amine
CID 63496184
N-[2-[(3-bromophenyl)methyl]-3-(1-methyltriazol-4-yl)propyl]cyclopropanamine
CID 107053018

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-(1-methyltriazol-4-yl)-N-propylpropan-1-amine?
The IUPAC name of 2-benzyl-3-(1-methyltriazol-4-yl)-N-propylpropan-1-amine (CID 107052862) is 2-benzyl-3-(1-methyltriazol-4-yl)-N-propylpropan-1-amine.
What is the SMILES notation for 2-benzyl-3-(1-methyltriazol-4-yl)-N-propylpropan-1-amine?
The canonical SMILES for 2-benzyl-3-(1-methyltriazol-4-yl)-N-propylpropan-1-amine is CCCNCC(Cc1ccccc1)Cc1cn(C)nn1.
What is the InChIKey of 2-benzyl-3-(1-methyltriazol-4-yl)-N-propylpropan-1-amine?
The InChIKey is XBFGHKVDNMCEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4/c1-3-9-17-12-15(10-14-7-5-4-6-8-14)11-16-13-20(2)19-18-16/h4-8,13,15,17H,3,9-12H2,1-2H3.
What are the key properties of 2-benzyl-3-(1-methyltriazol-4-yl)-N-propylpropan-1-amine?
2-benzyl-3-(1-methyltriazol-4-yl)-N-propylpropan-1-amine has a molecular weight of 272.40 g/mol, XLogP of 2.22, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-(1-methyltriazol-4-yl)-N-propylpropan-1-amine is sourced from PubChem (CID 107052862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).