2-butyl-1-N-[2-(dibutylamino)ethyl]hexane-1,2-diamine

C20H45N3 — CID 87406488

IUPAC2-butyl-1-N-[2-(dibutylamino)ethyl]hexane-1,2-diamine
SMILESCCCCN(CCCC)CCNCC(N)(CCCC)CCCC
InChIInChI=1S/C20H45N3/c1-5-9-13-20(21,14-10-6-2)19-22-15-18-23(16-11-7-3)17-12-8-4/h22H,5-19,21H2,1-4H3
InChIKeyCCNMXCWDRSFWSB-UHFFFAOYSA-N
MW327.60 g/mol
LogP4.56
Rot. Bonds17

About 2-butyl-1-N-[2-(dibutylamino)ethyl]hexane-1,2-diamine

2-butyl-1-N-[2-(dibutylamino)ethyl]hexane-1,2-diamine (PubChem CID 87406488) has the molecular formula C20H45N3 and a molecular weight of 327.60 g/mol. Its IUPAC name is 2-butyl-1-N-[2-(dibutylamino)ethyl]hexane-1,2-diamine.

Molecular Properties

Compound Name2-butyl-1-N-[2-(dibutylamino)ethyl]hexane-1,2-diamine
PubChem CID87406488
Molecular FormulaC20H45N3
Molecular Weight327.60 g/mol
Exact Mass327.36
IUPAC Name2-butyl-1-N-[2-(dibutylamino)ethyl]hexane-1,2-diamine
SMILESCCCCN(CCCC)CCNCC(N)(CCCC)CCCC
InChIInChI=1S/C20H45N3/c1-5-9-13-20(21,14-10-6-2)19-22-15-18-23(16-11-7-3)17-12-8-4/h22H,5-19,21H2,1-4H3
InChIKeyCCNMXCWDRSFWSB-UHFFFAOYSA-N
XLogP4.56
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.60
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-butyl-1-N-[2-(dibutylamino)ethyl]hexane-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-butyl-1-N-[2-(dibutylamino)ethyl]hexane-1,2-diamine?
The IUPAC name of 2-butyl-1-N-[2-(dibutylamino)ethyl]hexane-1,2-diamine (CID 87406488) is 2-butyl-1-N-[2-(dibutylamino)ethyl]hexane-1,2-diamine.
What is the SMILES notation for 2-butyl-1-N-[2-(dibutylamino)ethyl]hexane-1,2-diamine?
The canonical SMILES for 2-butyl-1-N-[2-(dibutylamino)ethyl]hexane-1,2-diamine is CCCCN(CCCC)CCNCC(N)(CCCC)CCCC.
What is the InChIKey of 2-butyl-1-N-[2-(dibutylamino)ethyl]hexane-1,2-diamine?
The InChIKey is CCNMXCWDRSFWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H45N3/c1-5-9-13-20(21,14-10-6-2)19-22-15-18-23(16-11-7-3)17-12-8-4/h22H,5-19,21H2,1-4H3.
What are the key properties of 2-butyl-1-N-[2-(dibutylamino)ethyl]hexane-1,2-diamine?
2-butyl-1-N-[2-(dibutylamino)ethyl]hexane-1,2-diamine has a molecular weight of 327.60 g/mol, XLogP of 4.56, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-N-[2-(dibutylamino)ethyl]hexane-1,2-diamine is sourced from PubChem (CID 87406488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).