4-(benzotriazol-1-yl)-N-propylpentan-1-amine

C14H22N4 — CID 62448554

IUPAC4-(benzotriazol-1-yl)-N-propylpentan-1-amine
SMILESCCCNCCCC(C)n1nnc2ccccc21
InChIInChI=1S/C14H22N4/c1-3-10-15-11-6-7-12(2)18-14-9-5-4-8-13(14)16-17-18/h4-5,8-9,12,15H,3,6-7,10-11H2,1-2H3
InChIKeyDXAGBQBBZDTDML-UHFFFAOYSA-N
MW246.36 g/mol
LogP2.77
Rot. Bonds7

About 4-(benzotriazol-1-yl)-N-propylpentan-1-amine

4-(benzotriazol-1-yl)-N-propylpentan-1-amine (PubChem CID 62448554) has the molecular formula C14H22N4 and a molecular weight of 246.36 g/mol. Its IUPAC name is 4-(benzotriazol-1-yl)-N-propylpentan-1-amine.

Molecular Properties

Compound Name4-(benzotriazol-1-yl)-N-propylpentan-1-amine
PubChem CID62448554
Molecular FormulaC14H22N4
Molecular Weight246.36 g/mol
Exact Mass246.18
IUPAC Name4-(benzotriazol-1-yl)-N-propylpentan-1-amine
SMILESCCCNCCCC(C)n1nnc2ccccc21
InChIInChI=1S/C14H22N4/c1-3-10-15-11-6-7-12(2)18-14-9-5-4-8-13(14)16-17-18/h4-5,8-9,12,15H,3,6-7,10-11H2,1-2H3
InChIKeyDXAGBQBBZDTDML-UHFFFAOYSA-N
XLogP2.77
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.36
LogP ≤ 52.77
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

3-(benzotriazol-1-yl)butan-1-ol
CID 130123820
(3S)-3-(benzotriazol-1-yl)butan-1-ol
CID 102325183
N-[2-(benzotriazol-1-yl)ethyl]-4-methylpentan-1-amine
CID 62563554
N-[2-(benzotriazol-1-yl)propyl]-2-methylpropan-1-amine
CID 62448568
N-[2-(benzotriazol-1-yl)propyl]pentan-3-amine
CID 62561970
1-octan-3-ylbenzotriazole;hydrobromide
CID 174928412
1-(1-chlorododecyl)benzotriazole
CID 4561404
N-[1-(benzotriazol-1-yl)butyl]aniline
CID 14661999
1-(1-methylsulfanylpentyl)benzotriazole
CID 3754515
1-(1,1,1-trifluoropentan-2-yl)benzotriazole
CID 70935119
N-(benzotriazol-1-ylmethyl)undecan-1-amine
CID 87833525
N-propyl-4-(3,4,5-trimethylpyrazol-1-yl)pentan-1-amine
CID 62441352

Frequently Asked Questions

What is the IUPAC name of 4-(benzotriazol-1-yl)-N-propylpentan-1-amine?
The IUPAC name of 4-(benzotriazol-1-yl)-N-propylpentan-1-amine (CID 62448554) is 4-(benzotriazol-1-yl)-N-propylpentan-1-amine.
What is the SMILES notation for 4-(benzotriazol-1-yl)-N-propylpentan-1-amine?
The canonical SMILES for 4-(benzotriazol-1-yl)-N-propylpentan-1-amine is CCCNCCCC(C)n1nnc2ccccc21.
What is the InChIKey of 4-(benzotriazol-1-yl)-N-propylpentan-1-amine?
The InChIKey is DXAGBQBBZDTDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4/c1-3-10-15-11-6-7-12(2)18-14-9-5-4-8-13(14)16-17-18/h4-5,8-9,12,15H,3,6-7,10-11H2,1-2H3.
What are the key properties of 4-(benzotriazol-1-yl)-N-propylpentan-1-amine?
4-(benzotriazol-1-yl)-N-propylpentan-1-amine has a molecular weight of 246.36 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzotriazol-1-yl)-N-propylpentan-1-amine is sourced from PubChem (CID 62448554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).