N-(2H-benzotriazol-5-ylmethyl)butan-1-amine

C11H16N4 — CID 63322205

IUPACN-(2H-benzotriazol-5-ylmethyl)butan-1-amine
SMILESCCCCNCc1ccc2n[nH]nc2c1
InChIInChI=1S/C11H16N4/c1-2-3-6-12-8-9-4-5-10-11(7-9)14-15-13-10/h4-5,7,12H,2-3,6,8H2,1H3,(H,13,14,15)
InChIKeyCALBKUNSHJLNSC-UHFFFAOYSA-N
MW204.28 g/mol
LogP1.85
Rot. Bonds5

About N-(2H-benzotriazol-5-ylmethyl)butan-1-amine

N-(2H-benzotriazol-5-ylmethyl)butan-1-amine (PubChem CID 63322205) has the molecular formula C11H16N4 and a molecular weight of 204.28 g/mol. Its IUPAC name is N-(2H-benzotriazol-5-ylmethyl)butan-1-amine.

Molecular Properties

Compound NameN-(2H-benzotriazol-5-ylmethyl)butan-1-amine
PubChem CID63322205
Molecular FormulaC11H16N4
Molecular Weight204.28 g/mol
Exact Mass204.14
IUPAC NameN-(2H-benzotriazol-5-ylmethyl)butan-1-amine
SMILESCCCCNCc1ccc2n[nH]nc2c1
InChIInChI=1S/C11H16N4/c1-2-3-6-12-8-9-4-5-10-11(7-9)14-15-13-10/h4-5,7,12H,2-3,6,8H2,1H3,(H,13,14,15)
InChIKeyCALBKUNSHJLNSC-UHFFFAOYSA-N
XLogP1.85
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.28
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2H-benzotriazol-5-ylmethyl)butan-1-amine?
The IUPAC name of N-(2H-benzotriazol-5-ylmethyl)butan-1-amine (CID 63322205) is N-(2H-benzotriazol-5-ylmethyl)butan-1-amine.
What is the SMILES notation for N-(2H-benzotriazol-5-ylmethyl)butan-1-amine?
The canonical SMILES for N-(2H-benzotriazol-5-ylmethyl)butan-1-amine is CCCCNCc1ccc2n[nH]nc2c1.
What is the InChIKey of N-(2H-benzotriazol-5-ylmethyl)butan-1-amine?
The InChIKey is CALBKUNSHJLNSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4/c1-2-3-6-12-8-9-4-5-10-11(7-9)14-15-13-10/h4-5,7,12H,2-3,6,8H2,1H3,(H,13,14,15).
What are the key properties of N-(2H-benzotriazol-5-ylmethyl)butan-1-amine?
N-(2H-benzotriazol-5-ylmethyl)butan-1-amine has a molecular weight of 204.28 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2H-benzotriazol-5-ylmethyl)butan-1-amine is sourced from PubChem (CID 63322205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).