2-N-butylcyclohexa-1,3-diene-1,2-diamine

C10H18N2 — CID 147582291

IUPAC2-N-butylcyclohexa-1,3-diene-1,2-diamine
SMILESCCCCNC1=C(N)CCC=C1
InChIInChI=1S/C10H18N2/c1-2-3-8-12-10-7-5-4-6-9(10)11/h5,7,12H,2-4,6,8,11H2,1H3
InChIKeyFWQXASUGICYURR-UHFFFAOYSA-N
MW166.27 g/mol
LogP1.90
Rot. Bonds4

About 2-N-butylcyclohexa-1,3-diene-1,2-diamine

2-N-butylcyclohexa-1,3-diene-1,2-diamine (PubChem CID 147582291) has the molecular formula C10H18N2 and a molecular weight of 166.27 g/mol. Its IUPAC name is 2-N-butylcyclohexa-1,3-diene-1,2-diamine.

Molecular Properties

Compound Name2-N-butylcyclohexa-1,3-diene-1,2-diamine
PubChem CID147582291
Molecular FormulaC10H18N2
Molecular Weight166.27 g/mol
Exact Mass166.15
IUPAC Name2-N-butylcyclohexa-1,3-diene-1,2-diamine
SMILESCCCCNC1=C(N)CCC=C1
InChIInChI=1S/C10H18N2/c1-2-3-8-12-10-7-5-4-6-9(10)11/h5,7,12H,2-4,6,8,11H2,1H3
InChIKeyFWQXASUGICYURR-UHFFFAOYSA-N
XLogP1.90
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.27
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-N-butylcyclohexa-1,3-diene-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-N-butylcyclohexa-1,3-diene-1,2-diamine?
The IUPAC name of 2-N-butylcyclohexa-1,3-diene-1,2-diamine (CID 147582291) is 2-N-butylcyclohexa-1,3-diene-1,2-diamine.
What is the SMILES notation for 2-N-butylcyclohexa-1,3-diene-1,2-diamine?
The canonical SMILES for 2-N-butylcyclohexa-1,3-diene-1,2-diamine is CCCCNC1=C(N)CCC=C1.
What is the InChIKey of 2-N-butylcyclohexa-1,3-diene-1,2-diamine?
The InChIKey is FWQXASUGICYURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2/c1-2-3-8-12-10-7-5-4-6-9(10)11/h5,7,12H,2-4,6,8,11H2,1H3.
What are the key properties of 2-N-butylcyclohexa-1,3-diene-1,2-diamine?
2-N-butylcyclohexa-1,3-diene-1,2-diamine has a molecular weight of 166.27 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-butylcyclohexa-1,3-diene-1,2-diamine is sourced from PubChem (CID 147582291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).