4-(1-methyltriazol-4-yl)-2-phenyl-N-propylbutan-1-amine

C16H24N4 — CID 107059234

IUPAC4-(1-methyltriazol-4-yl)-2-phenyl-N-propylbutan-1-amine
SMILESCCCNCC(CCc1cn(C)nn1)c1ccccc1
InChIInChI=1S/C16H24N4/c1-3-11-17-12-15(14-7-5-4-6-8-14)9-10-16-13-20(2)19-18-16/h4-8,13,15,17H,3,9-12H2,1-2H3
InChIKeyWYIXGFCPIRMAAL-UHFFFAOYSA-N
MW272.40 g/mol
LogP2.53
Rot. Bonds8

About 4-(1-methyltriazol-4-yl)-2-phenyl-N-propylbutan-1-amine

4-(1-methyltriazol-4-yl)-2-phenyl-N-propylbutan-1-amine (PubChem CID 107059234) has the molecular formula C16H24N4 and a molecular weight of 272.40 g/mol. Its IUPAC name is 4-(1-methyltriazol-4-yl)-2-phenyl-N-propylbutan-1-amine.

Molecular Properties

Compound Name4-(1-methyltriazol-4-yl)-2-phenyl-N-propylbutan-1-amine
PubChem CID107059234
Molecular FormulaC16H24N4
Molecular Weight272.40 g/mol
Exact Mass272.20
IUPAC Name4-(1-methyltriazol-4-yl)-2-phenyl-N-propylbutan-1-amine
SMILESCCCNCC(CCc1cn(C)nn1)c1ccccc1
InChIInChI=1S/C16H24N4/c1-3-11-17-12-15(14-7-5-4-6-8-14)9-10-16-13-20(2)19-18-16/h4-8,13,15,17H,3,9-12H2,1-2H3
InChIKeyWYIXGFCPIRMAAL-UHFFFAOYSA-N
XLogP2.53
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 ≤ 52.53
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

4-(1-methylpyrazol-3-yl)-2-phenyl-N-propylbutan-1-amine
CID 82881975
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-benzyl-3-(1-methyltriazol-4-yl)-N-propylpropan-1-amine
CID 107052862
2-(2-bromophenyl)-3-(1-methyltriazol-4-yl)-N-propylpropan-1-amine
CID 107053492
3-(2-methyltetrazol-5-yl)-2-phenyl-N-propylpropan-1-amine
CID 107053280
3-(1-methyltriazol-4-yl)-N-propylpropan-1-amine
CID 107052835
2-[(1-methyltriazol-4-yl)methyl]-N-propylpentan-1-amine
CID 107052901
N-ethyl-4-(1-methylpyrazol-3-yl)-2-phenylbutan-1-amine
CID 82881887
4-(1-methyltriazol-4-yl)-N-propylbutan-1-amine
CID 107054853
2-phenyl-N-propylnonan-1-amine
CID 65429485
3-methoxy-2-phenyl-N-propylpropan-1-amine
CID 103984694

Frequently Asked Questions

What is the IUPAC name of 4-(1-methyltriazol-4-yl)-2-phenyl-N-propylbutan-1-amine?
The IUPAC name of 4-(1-methyltriazol-4-yl)-2-phenyl-N-propylbutan-1-amine (CID 107059234) is 4-(1-methyltriazol-4-yl)-2-phenyl-N-propylbutan-1-amine.
What is the SMILES notation for 4-(1-methyltriazol-4-yl)-2-phenyl-N-propylbutan-1-amine?
The canonical SMILES for 4-(1-methyltriazol-4-yl)-2-phenyl-N-propylbutan-1-amine is CCCNCC(CCc1cn(C)nn1)c1ccccc1.
What is the InChIKey of 4-(1-methyltriazol-4-yl)-2-phenyl-N-propylbutan-1-amine?
The InChIKey is WYIXGFCPIRMAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4/c1-3-11-17-12-15(14-7-5-4-6-8-14)9-10-16-13-20(2)19-18-16/h4-8,13,15,17H,3,9-12H2,1-2H3.
What are the key properties of 4-(1-methyltriazol-4-yl)-2-phenyl-N-propylbutan-1-amine?
4-(1-methyltriazol-4-yl)-2-phenyl-N-propylbutan-1-amine has a molecular weight of 272.40 g/mol, XLogP of 2.53, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methyltriazol-4-yl)-2-phenyl-N-propylbutan-1-amine is sourced from PubChem (CID 107059234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).