N-[2-(benzotriazol-1-yl)ethyl]-4-methylpentan-1-amine

C14H22N4 — CID 62563554

IUPACN-[2-(benzotriazol-1-yl)ethyl]-4-methylpentan-1-amine
SMILESCC(C)CCCNCCn1nnc2ccccc21
InChIInChI=1S/C14H22N4/c1-12(2)6-5-9-15-10-11-18-14-8-4-3-7-13(14)16-17-18/h3-4,7-8,12,15H,5-6,9-11H2,1-2H3
InChIKeyNATHBQMMZYKCJV-UHFFFAOYSA-N
MW246.36 g/mol
LogP2.46
Rot. Bonds7

About N-[2-(benzotriazol-1-yl)ethyl]-4-methylpentan-1-amine

N-[2-(benzotriazol-1-yl)ethyl]-4-methylpentan-1-amine (PubChem CID 62563554) has the molecular formula C14H22N4 and a molecular weight of 246.36 g/mol. Its IUPAC name is N-[2-(benzotriazol-1-yl)ethyl]-4-methylpentan-1-amine.

Molecular Properties

Compound NameN-[2-(benzotriazol-1-yl)ethyl]-4-methylpentan-1-amine
PubChem CID62563554
Molecular FormulaC14H22N4
Molecular Weight246.36 g/mol
Exact Mass246.18
IUPAC NameN-[2-(benzotriazol-1-yl)ethyl]-4-methylpentan-1-amine
SMILESCC(C)CCCNCCn1nnc2ccccc21
InChIInChI=1S/C14H22N4/c1-12(2)6-5-9-15-10-11-18-14-8-4-3-7-13(14)16-17-18/h3-4,7-8,12,15H,5-6,9-11H2,1-2H3
InChIKeyNATHBQMMZYKCJV-UHFFFAOYSA-N
XLogP2.46
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 ≤ 52.46
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)-N-(2-methoxyethyl)propan-1-amine
CID 62563385
N-[2-(benzotriazol-1-yl)ethyl]pentan-2-amine
CID 55087940
4-(benzotriazol-1-yl)-N-propylpentan-1-amine
CID 62448554
1-[6-(benzotriazol-1-yl)hexyl]benzotriazole
CID 3740271
3-(benzotriazol-1-yl)propane-1,1-diol
CID 66686231
N-[2-(benzotriazol-1-yl)ethyl]-1-(furan-2-yl)ethanamine
CID 62562505
N-[2-(benzotriazol-1-yl)ethyl]-2-thiophen-3-ylethanamine
CID 62563724
N-(benzotriazol-1-ylmethyl)undecan-1-amine
CID 87833525
2-(benzotriazol-1-yl)-N-(furan-3-ylmethyl)ethanamine
CID 62564068
1-tridecylbenzotriazole
CID 21059042
N-[3-(benzotriazol-1-yl)propyl]-3-methylpyrazin-2-amine
CID 46991221
2-(benzotriazol-1-yl)-N-(pyridin-3-ylmethyl)ethanamine
CID 62563381

Frequently Asked Questions

What is the IUPAC name of N-[2-(benzotriazol-1-yl)ethyl]-4-methylpentan-1-amine?
The IUPAC name of N-[2-(benzotriazol-1-yl)ethyl]-4-methylpentan-1-amine (CID 62563554) is N-[2-(benzotriazol-1-yl)ethyl]-4-methylpentan-1-amine.
What is the SMILES notation for N-[2-(benzotriazol-1-yl)ethyl]-4-methylpentan-1-amine?
The canonical SMILES for N-[2-(benzotriazol-1-yl)ethyl]-4-methylpentan-1-amine is CC(C)CCCNCCn1nnc2ccccc21.
What is the InChIKey of N-[2-(benzotriazol-1-yl)ethyl]-4-methylpentan-1-amine?
The InChIKey is NATHBQMMZYKCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4/c1-12(2)6-5-9-15-10-11-18-14-8-4-3-7-13(14)16-17-18/h3-4,7-8,12,15H,5-6,9-11H2,1-2H3.
What are the key properties of N-[2-(benzotriazol-1-yl)ethyl]-4-methylpentan-1-amine?
N-[2-(benzotriazol-1-yl)ethyl]-4-methylpentan-1-amine has a molecular weight of 246.36 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzotriazol-1-yl)ethyl]-4-methylpentan-1-amine is sourced from PubChem (CID 62563554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).