5-[1-(butylamino)butyl]-1-N-prop-1-en-2-ylcyclohexa-1,3-diene-1,2-diamine

C17H31N3 — CID 134354603

IUPAC5-[1-(butylamino)butyl]-1-N-prop-1-en-2-ylcyclohexa-1,3-diene-1,2-diamine
SMILESC=C(C)NC1=C(N)C=CC(C(CCC)NCCCC)C1
InChIInChI=1S/C17H31N3/c1-5-7-11-19-16(8-6-2)14-9-10-15(18)17(12-14)20-13(3)4/h9-10,14,16,19-20H,3,5-8,11-12,18H2,1-2,4H3
InChIKeyAAVJSVNVHYBHEJ-UHFFFAOYSA-N
MW277.46 g/mol
LogP3.41
Rot. Bonds9

About 5-[1-(butylamino)butyl]-1-N-prop-1-en-2-ylcyclohexa-1,3-diene-1,2-diamine

5-[1-(butylamino)butyl]-1-N-prop-1-en-2-ylcyclohexa-1,3-diene-1,2-diamine (PubChem CID 134354603) has the molecular formula C17H31N3 and a molecular weight of 277.46 g/mol. Its IUPAC name is 5-[1-(butylamino)butyl]-1-N-prop-1-en-2-ylcyclohexa-1,3-diene-1,2-diamine.

Molecular Properties

Compound Name5-[1-(butylamino)butyl]-1-N-prop-1-en-2-ylcyclohexa-1,3-diene-1,2-diamine
PubChem CID134354603
Molecular FormulaC17H31N3
Molecular Weight277.46 g/mol
Exact Mass277.25
IUPAC Name5-[1-(butylamino)butyl]-1-N-prop-1-en-2-ylcyclohexa-1,3-diene-1,2-diamine
SMILESC=C(C)NC1=C(N)C=CC(C(CCC)NCCCC)C1
InChIInChI=1S/C17H31N3/c1-5-7-11-19-16(8-6-2)14-9-10-15(18)17(12-14)20-13(3)4/h9-10,14,16,19-20H,3,5-8,11-12,18H2,1-2,4H3
InChIKeyAAVJSVNVHYBHEJ-UHFFFAOYSA-N
XLogP3.41
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.46
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[1-(butylamino)butyl]-1-N-prop-1-en-2-ylcyclohexa-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 5-[1-(butylamino)butyl]-1-N-prop-1-en-2-ylcyclohexa-1,3-diene-1,2-diamine?
The IUPAC name of 5-[1-(butylamino)butyl]-1-N-prop-1-en-2-ylcyclohexa-1,3-diene-1,2-diamine (CID 134354603) is 5-[1-(butylamino)butyl]-1-N-prop-1-en-2-ylcyclohexa-1,3-diene-1,2-diamine.
What is the SMILES notation for 5-[1-(butylamino)butyl]-1-N-prop-1-en-2-ylcyclohexa-1,3-diene-1,2-diamine?
The canonical SMILES for 5-[1-(butylamino)butyl]-1-N-prop-1-en-2-ylcyclohexa-1,3-diene-1,2-diamine is C=C(C)NC1=C(N)C=CC(C(CCC)NCCCC)C1.
What is the InChIKey of 5-[1-(butylamino)butyl]-1-N-prop-1-en-2-ylcyclohexa-1,3-diene-1,2-diamine?
The InChIKey is AAVJSVNVHYBHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3/c1-5-7-11-19-16(8-6-2)14-9-10-15(18)17(12-14)20-13(3)4/h9-10,14,16,19-20H,3,5-8,11-12,18H2,1-2,4H3.
What are the key properties of 5-[1-(butylamino)butyl]-1-N-prop-1-en-2-ylcyclohexa-1,3-diene-1,2-diamine?
5-[1-(butylamino)butyl]-1-N-prop-1-en-2-ylcyclohexa-1,3-diene-1,2-diamine has a molecular weight of 277.46 g/mol, XLogP of 3.41, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(butylamino)butyl]-1-N-prop-1-en-2-ylcyclohexa-1,3-diene-1,2-diamine is sourced from PubChem (CID 134354603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).