N-[(1-tert-butyltriazol-4-yl)methyl]-3-phenylpropan-1-amine

C16H24N4 — CID 103398586

IUPACN-[(1-tert-butyltriazol-4-yl)methyl]-3-phenylpropan-1-amine
SMILESCC(C)(C)n1cc(CNCCCc2ccccc2)nn1
InChIInChI=1S/C16H24N4/c1-16(2,3)20-13-15(18-19-20)12-17-11-7-10-14-8-5-4-6-9-14/h4-6,8-9,13,17H,7,10-12H2,1-3H3
InChIKeyBMWVNMWLFVHFRO-UHFFFAOYSA-N
MW272.40 g/mol
LogP2.76
Rot. Bonds6

About N-[(1-tert-butyltriazol-4-yl)methyl]-3-phenylpropan-1-amine

N-[(1-tert-butyltriazol-4-yl)methyl]-3-phenylpropan-1-amine (PubChem CID 103398586) has the molecular formula C16H24N4 and a molecular weight of 272.40 g/mol. Its IUPAC name is N-[(1-tert-butyltriazol-4-yl)methyl]-3-phenylpropan-1-amine.

Molecular Properties

Compound NameN-[(1-tert-butyltriazol-4-yl)methyl]-3-phenylpropan-1-amine
PubChem CID103398586
Molecular FormulaC16H24N4
Molecular Weight272.40 g/mol
Exact Mass272.20
IUPAC NameN-[(1-tert-butyltriazol-4-yl)methyl]-3-phenylpropan-1-amine
SMILESCC(C)(C)n1cc(CNCCCc2ccccc2)nn1
InChIInChI=1S/C16H24N4/c1-16(2,3)20-13-15(18-19-20)12-17-11-7-10-14-8-5-4-6-9-14/h4-6,8-9,13,17H,7,10-12H2,1-3H3
InChIKeyBMWVNMWLFVHFRO-UHFFFAOYSA-N
XLogP2.76
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.40
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(1-tert-butyltriazol-4-yl)methyl]-3-phenylpropan-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-[(1-tert-butyltriazol-4-yl)methyl]-3-phenylbutan-1-amine
CID 103399083
N-[(1-tert-butyltriazol-4-yl)methyl]-2-(3-methoxyphenyl)ethanamine
CID 103527049
N-[(1-tert-butyltriazol-4-yl)methyl]-1-pyridin-2-ylmethanamine
CID 103398556
3-[(1-tert-butyltriazol-4-yl)methylamino]propanenitrile
CID 103398646
1-(4-bromophenyl)-N-[(1-tert-butyltriazol-4-yl)methyl]methanamine
CID 103398570
N-[(1-tert-butyltriazol-4-yl)methyl]-1-[3-(methoxymethyl)phenyl]methanamine
CID 103398948
N-[(1-methylpyrazol-3-yl)methyl]-3-phenylpropan-1-amine
CID 78920976
N-[(1-tert-butyltriazol-4-yl)methyl]-2-(5-methyl-1,2,4-oxadiazol-3-yl)ethanamine
CID 103527111
N-[(1-tert-butyltriazol-4-yl)methyl]-N'-cyclopentyl-N'-methylethane-1,2-diamine
CID 103399101
N-[(1-tert-butyltriazol-4-yl)methyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanamine
CID 103399092
4-phenyl-N-(pyridazin-3-ylmethyl)butan-1-amine
CID 106895580
N-[(1-tert-butyltriazol-4-yl)methyl]-2-methylsulfanylaniline
CID 103398743

Frequently Asked Questions

What is the IUPAC name of N-[(1-tert-butyltriazol-4-yl)methyl]-3-phenylpropan-1-amine?
The IUPAC name of N-[(1-tert-butyltriazol-4-yl)methyl]-3-phenylpropan-1-amine (CID 103398586) is N-[(1-tert-butyltriazol-4-yl)methyl]-3-phenylpropan-1-amine.
What is the SMILES notation for N-[(1-tert-butyltriazol-4-yl)methyl]-3-phenylpropan-1-amine?
The canonical SMILES for N-[(1-tert-butyltriazol-4-yl)methyl]-3-phenylpropan-1-amine is CC(C)(C)n1cc(CNCCCc2ccccc2)nn1.
What is the InChIKey of N-[(1-tert-butyltriazol-4-yl)methyl]-3-phenylpropan-1-amine?
The InChIKey is BMWVNMWLFVHFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4/c1-16(2,3)20-13-15(18-19-20)12-17-11-7-10-14-8-5-4-6-9-14/h4-6,8-9,13,17H,7,10-12H2,1-3H3.
What are the key properties of N-[(1-tert-butyltriazol-4-yl)methyl]-3-phenylpropan-1-amine?
N-[(1-tert-butyltriazol-4-yl)methyl]-3-phenylpropan-1-amine has a molecular weight of 272.40 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-tert-butyltriazol-4-yl)methyl]-3-phenylpropan-1-amine is sourced from PubChem (CID 103398586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).