3-methyl-2-phenyl-N-[3-(triazol-1-yl)propyl]butan-1-amine

C16H24N4 — CID 107876383

IUPAC3-methyl-2-phenyl-N-[3-(triazol-1-yl)propyl]butan-1-amine
SMILESCC(C)C(CNCCCn1ccnn1)c1ccccc1
InChIInChI=1S/C16H24N4/c1-14(2)16(15-7-4-3-5-8-15)13-17-9-6-11-20-12-10-18-19-20/h3-5,7-8,10,12,14,16-17H,6,9,11,13H2,1-2H3
InChIKeyVAUQTCJXDZWJMF-UHFFFAOYSA-N
MW272.40 g/mol
LogP2.70
Rot. Bonds8

About 3-methyl-2-phenyl-N-[3-(triazol-1-yl)propyl]butan-1-amine

3-methyl-2-phenyl-N-[3-(triazol-1-yl)propyl]butan-1-amine (PubChem CID 107876383) has the molecular formula C16H24N4 and a molecular weight of 272.40 g/mol. Its IUPAC name is 3-methyl-2-phenyl-N-[3-(triazol-1-yl)propyl]butan-1-amine.

Molecular Properties

Compound Name3-methyl-2-phenyl-N-[3-(triazol-1-yl)propyl]butan-1-amine
PubChem CID107876383
Molecular FormulaC16H24N4
Molecular Weight272.40 g/mol
Exact Mass272.20
IUPAC Name3-methyl-2-phenyl-N-[3-(triazol-1-yl)propyl]butan-1-amine
SMILESCC(C)C(CNCCCn1ccnn1)c1ccccc1
InChIInChI=1S/C16H24N4/c1-14(2)16(15-7-4-3-5-8-15)13-17-9-6-11-20-12-10-18-19-20/h3-5,7-8,10,12,14,16-17H,6,9,11,13H2,1-2H3
InChIKeyVAUQTCJXDZWJMF-UHFFFAOYSA-N
XLogP2.70
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 ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-phenyl-N-[3-(triazol-1-yl)propyl]propan-1-amine
CID 99615717
2-propan-2-yl-N'-[3-(triazol-1-yl)propyl]propane-1,3-diamine
CID 107442688
4-methyl-N-(3-methyl-2-phenylbutyl)pentan-1-amine
CID 107876045
N-(2-imidazol-1-ylethyl)-3-methyl-2-phenylbutan-1-amine
CID 107876062
2-phenyl-3-[2-(triazol-1-yl)ethylamino]propanenitrile
CID 113412677
2-methyl-1-thiophen-2-yl-N-[3-(triazol-1-yl)propyl]propan-1-amine
CID 113412535
3-methyl-N-[2-(2-methylpyrazol-3-yl)ethyl]-2-phenylbutan-1-amine
CID 107876456
N-(3-methylbutan-2-yl)-2-[3-(triazol-1-yl)propylamino]acetamide
CID 113412705
3-methyl-2-phenyl-N-(2-pyridin-4-ylethyl)butan-1-amine
CID 107876015
5,5,5-trifluoro-N-(3-methyl-2-phenylbutyl)pentan-1-amine
CID 107876331
N-(3-cyclopentylpropyl)-3-methyl-2-phenylbutan-1-amine
CID 106008203
1-(3-phenylpropyl)triazole
CID 12811434

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-phenyl-N-[3-(triazol-1-yl)propyl]butan-1-amine?
The IUPAC name of 3-methyl-2-phenyl-N-[3-(triazol-1-yl)propyl]butan-1-amine (CID 107876383) is 3-methyl-2-phenyl-N-[3-(triazol-1-yl)propyl]butan-1-amine.
What is the SMILES notation for 3-methyl-2-phenyl-N-[3-(triazol-1-yl)propyl]butan-1-amine?
The canonical SMILES for 3-methyl-2-phenyl-N-[3-(triazol-1-yl)propyl]butan-1-amine is CC(C)C(CNCCCn1ccnn1)c1ccccc1.
What is the InChIKey of 3-methyl-2-phenyl-N-[3-(triazol-1-yl)propyl]butan-1-amine?
The InChIKey is VAUQTCJXDZWJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4/c1-14(2)16(15-7-4-3-5-8-15)13-17-9-6-11-20-12-10-18-19-20/h3-5,7-8,10,12,14,16-17H,6,9,11,13H2,1-2H3.
What are the key properties of 3-methyl-2-phenyl-N-[3-(triazol-1-yl)propyl]butan-1-amine?
3-methyl-2-phenyl-N-[3-(triazol-1-yl)propyl]butan-1-amine has a molecular weight of 272.40 g/mol, XLogP of 2.70, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-phenyl-N-[3-(triazol-1-yl)propyl]butan-1-amine is sourced from PubChem (CID 107876383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).