4-N-butyl-2H-azepine-2,4-diamine

C10H17N3 — CID 146653296

IUPAC4-N-butyl-2H-azepine-2,4-diamine
SMILESCCCCNC1=CC(N)N=CC=C1
InChIInChI=1S/C10H17N3/c1-2-3-6-12-9-5-4-7-13-10(11)8-9/h4-5,7-8,10,12H,2-3,6,11H2,1H3
InChIKeyRLNORMNEIRGRDU-UHFFFAOYSA-N
MW179.27 g/mol
LogP1.19
Rot. Bonds4

About 4-N-butyl-2H-azepine-2,4-diamine

4-N-butyl-2H-azepine-2,4-diamine (PubChem CID 146653296) has the molecular formula C10H17N3 and a molecular weight of 179.27 g/mol. Its IUPAC name is 4-N-butyl-2H-azepine-2,4-diamine.

Molecular Properties

Compound Name4-N-butyl-2H-azepine-2,4-diamine
PubChem CID146653296
Molecular FormulaC10H17N3
Molecular Weight179.27 g/mol
Exact Mass179.14
IUPAC Name4-N-butyl-2H-azepine-2,4-diamine
SMILESCCCCNC1=CC(N)N=CC=C1
InChIInChI=1S/C10H17N3/c1-2-3-6-12-9-5-4-7-13-10(11)8-9/h4-5,7-8,10,12H,2-3,6,11H2,1H3
InChIKeyRLNORMNEIRGRDU-UHFFFAOYSA-N
XLogP1.19
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.27
LogP ≤ 51.19
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 4-N-butyl-2H-azepine-2,4-diamine?
The IUPAC name of 4-N-butyl-2H-azepine-2,4-diamine (CID 146653296) is 4-N-butyl-2H-azepine-2,4-diamine.
What is the SMILES notation for 4-N-butyl-2H-azepine-2,4-diamine?
The canonical SMILES for 4-N-butyl-2H-azepine-2,4-diamine is CCCCNC1=CC(N)N=CC=C1.
What is the InChIKey of 4-N-butyl-2H-azepine-2,4-diamine?
The InChIKey is RLNORMNEIRGRDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3/c1-2-3-6-12-9-5-4-7-13-10(11)8-9/h4-5,7-8,10,12H,2-3,6,11H2,1H3.
What are the key properties of 4-N-butyl-2H-azepine-2,4-diamine?
4-N-butyl-2H-azepine-2,4-diamine has a molecular weight of 179.27 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-butyl-2H-azepine-2,4-diamine is sourced from PubChem (CID 146653296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).