N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-4-phenylbutan-1-amine

C15H22N4 — CID 114333462

IUPACN-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-4-phenylbutan-1-amine
SMILESCn1cnc(CCNCCCCc2ccccc2)n1
InChIInChI=1S/C15H22N4/c1-19-13-17-15(18-19)10-12-16-11-6-5-9-14-7-3-2-4-8-14/h2-4,7-8,13,16H,5-6,9-12H2,1H3
InChIKeyRGCHGKWWWLLDNF-UHFFFAOYSA-N
MW258.37 g/mol
LogP1.97
Rot. Bonds8

About N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-4-phenylbutan-1-amine

N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-4-phenylbutan-1-amine (PubChem CID 114333462) has the molecular formula C15H22N4 and a molecular weight of 258.37 g/mol. Its IUPAC name is N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-4-phenylbutan-1-amine.

Molecular Properties

Compound NameN-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-4-phenylbutan-1-amine
PubChem CID114333462
Molecular FormulaC15H22N4
Molecular Weight258.37 g/mol
Exact Mass258.18
IUPAC NameN-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-4-phenylbutan-1-amine
SMILESCn1cnc(CCNCCCCc2ccccc2)n1
InChIInChI=1S/C15H22N4/c1-19-13-17-15(18-19)10-12-16-11-6-5-9-14-7-3-2-4-8-14/h2-4,7-8,13,16H,5-6,9-12H2,1H3
InChIKeyRGCHGKWWWLLDNF-UHFFFAOYSA-N
XLogP1.97
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-4-phenylbutan-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

N-[2-(1-methylimidazol-2-yl)ethyl]-4-phenylbutan-1-amine
CID 114333307
2-[2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]ethoxy]benzoic acid
CID 103258003
3-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]propanoic acid
CID 80682574
2-(1-methyl-1,2,4-triazol-3-yl)-N-(2-pyrrolidin-1-ylethyl)ethanamine
CID 107911766
N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-2-thiophen-3-ylethanamine
CID 80689611
N-(4-chlorobutyl)-4-phenylbutan-1-amine
CID 106844243
3-(3,5-dimethylpyrazol-1-yl)-N-(2-phenylethyl)propan-1-amine
CID 115572658
N'-(4-phenylbutyl)-N-propylethane-1,2-diamine
CID 113405226
5-phenyl-N-propylpentan-1-amine
CID 62530615
11-phenyl-N-undecylundecan-1-amine
CID 175593224
N-(4-phenylbutyl)hexan-1-amine
CID 54151992
N-[2-(4-methylphenyl)ethyl]-5-phenylpentan-1-amine
CID 18790228

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-4-phenylbutan-1-amine?
The IUPAC name of N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-4-phenylbutan-1-amine (CID 114333462) is N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-4-phenylbutan-1-amine.
What is the SMILES notation for N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-4-phenylbutan-1-amine?
The canonical SMILES for N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-4-phenylbutan-1-amine is Cn1cnc(CCNCCCCc2ccccc2)n1.
What is the InChIKey of N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-4-phenylbutan-1-amine?
The InChIKey is RGCHGKWWWLLDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4/c1-19-13-17-15(18-19)10-12-16-11-6-5-9-14-7-3-2-4-8-14/h2-4,7-8,13,16H,5-6,9-12H2,1H3.
What are the key properties of N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-4-phenylbutan-1-amine?
N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-4-phenylbutan-1-amine has a molecular weight of 258.37 g/mol, XLogP of 1.97, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-4-phenylbutan-1-amine is sourced from PubChem (CID 114333462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).