4-butyl-1,4-diazepan-1-amine

C9H21N3 — CID 123170319

IUPAC4-butyl-1,4-diazepan-1-amine
SMILESCCCCN1CCCN(N)CC1
InChIInChI=1S/C9H21N3/c1-2-3-5-11-6-4-7-12(10)9-8-11/h2-10H2,1H3
InChIKeyWVNVIHMPOUURHE-UHFFFAOYSA-N
MW171.29 g/mol
LogP0.67
Rot. Bonds3

About 4-butyl-1,4-diazepan-1-amine

4-butyl-1,4-diazepan-1-amine (PubChem CID 123170319) has the molecular formula C9H21N3 and a molecular weight of 171.29 g/mol. Its IUPAC name is 4-butyl-1,4-diazepan-1-amine.

Molecular Properties

Compound Name4-butyl-1,4-diazepan-1-amine
PubChem CID123170319
Molecular FormulaC9H21N3
Molecular Weight171.29 g/mol
Exact Mass171.17
IUPAC Name4-butyl-1,4-diazepan-1-amine
SMILESCCCCN1CCCN(N)CC1
InChIInChI=1S/C9H21N3/c1-2-3-5-11-6-4-7-12(10)9-8-11/h2-10H2,1H3
InChIKeyWVNVIHMPOUURHE-UHFFFAOYSA-N
XLogP0.67
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.29
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-1,4-diazepan-1-amine?
The IUPAC name of 4-butyl-1,4-diazepan-1-amine (CID 123170319) is 4-butyl-1,4-diazepan-1-amine.
What is the SMILES notation for 4-butyl-1,4-diazepan-1-amine?
The canonical SMILES for 4-butyl-1,4-diazepan-1-amine is CCCCN1CCCN(N)CC1.
What is the InChIKey of 4-butyl-1,4-diazepan-1-amine?
The InChIKey is WVNVIHMPOUURHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N3/c1-2-3-5-11-6-4-7-12(10)9-8-11/h2-10H2,1H3.
What are the key properties of 4-butyl-1,4-diazepan-1-amine?
4-butyl-1,4-diazepan-1-amine has a molecular weight of 171.29 g/mol, XLogP of 0.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1,4-diazepan-1-amine is sourced from PubChem (CID 123170319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).