3-N,3-N-dibutyl-1-N-(2-methylpropyl)butane-1,3-diamine

C16H36N2 — CID 55195808

IUPAC3-N,3-N-dibutyl-1-N-(2-methylpropyl)butane-1,3-diamine
SMILESCCCCN(CCCC)C(C)CCNCC(C)C
InChIInChI=1S/C16H36N2/c1-6-8-12-18(13-9-7-2)16(5)10-11-17-14-15(3)4/h15-17H,6-14H2,1-5H3
InChIKeyGSMCGELXEVPYRF-UHFFFAOYSA-N
MW256.48 g/mol
LogP3.91
Rot. Bonds12

About 3-N,3-N-dibutyl-1-N-(2-methylpropyl)butane-1,3-diamine

3-N,3-N-dibutyl-1-N-(2-methylpropyl)butane-1,3-diamine (PubChem CID 55195808) has the molecular formula C16H36N2 and a molecular weight of 256.48 g/mol. Its IUPAC name is 3-N,3-N-dibutyl-1-N-(2-methylpropyl)butane-1,3-diamine.

Molecular Properties

Compound Name3-N,3-N-dibutyl-1-N-(2-methylpropyl)butane-1,3-diamine
PubChem CID55195808
Molecular FormulaC16H36N2
Molecular Weight256.48 g/mol
Exact Mass256.29
IUPAC Name3-N,3-N-dibutyl-1-N-(2-methylpropyl)butane-1,3-diamine
SMILESCCCCN(CCCC)C(C)CCNCC(C)C
InChIInChI=1S/C16H36N2/c1-6-8-12-18(13-9-7-2)16(5)10-11-17-14-15(3)4/h15-17H,6-14H2,1-5H3
InChIKeyGSMCGELXEVPYRF-UHFFFAOYSA-N
XLogP3.91
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.48
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-N,3-N-dibutyl-1-N-(2-methylpropyl)butane-1,3-diamine with MolForge

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

Launch Full Analysis

Related Compounds

3-N-butyl-1-N,3-N-diethylbutane-1,3-diamine
CID 62425173
N-(2-methylpropyl)-N'-pentyl-N'-propan-2-ylpentane-1,5-diamine
CID 62462345
4-N-butyl-4-N-methyl-1-N-(2-methylpropyl)pentane-1,4-diamine
CID 62425136
1-N-(2-methylpropyl)-3-N-propyl-3-N-(2,2,2-trifluoroethyl)butane-1,3-diamine
CID 55073773
(2S)-N,N-dibutylhexan-2-amine
CID 124633708
1-N-(2-methylpropyl)-3-N-propan-2-yl-3-N-propylbutane-1,3-diamine
CID 62421816
3-N-ethyl-3-N-(2-methoxyethyl)-1-N-(2-methylpropyl)butane-1,3-diamine
CID 62437184
3-methyl-N-(2-methylpropyl)octan-1-amine
CID 81019689
N,N-dibutylpentan-2-amine;hydrate
CID 172857272
3-N-ethyl-3-N-(2-ethylbutyl)-1-N-(2-methylpropyl)butane-1,3-diamine
CID 63492427
2-methyl-N-propylpropan-1-amine
CID 520943
3-N-cyclopropyl-1-N-(2-methylpropyl)-3-N-propylbutane-1,3-diamine
CID 62420483

Frequently Asked Questions

What is the IUPAC name of 3-N,3-N-dibutyl-1-N-(2-methylpropyl)butane-1,3-diamine?
The IUPAC name of 3-N,3-N-dibutyl-1-N-(2-methylpropyl)butane-1,3-diamine (CID 55195808) is 3-N,3-N-dibutyl-1-N-(2-methylpropyl)butane-1,3-diamine.
What is the SMILES notation for 3-N,3-N-dibutyl-1-N-(2-methylpropyl)butane-1,3-diamine?
The canonical SMILES for 3-N,3-N-dibutyl-1-N-(2-methylpropyl)butane-1,3-diamine is CCCCN(CCCC)C(C)CCNCC(C)C.
What is the InChIKey of 3-N,3-N-dibutyl-1-N-(2-methylpropyl)butane-1,3-diamine?
The InChIKey is GSMCGELXEVPYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36N2/c1-6-8-12-18(13-9-7-2)16(5)10-11-17-14-15(3)4/h15-17H,6-14H2,1-5H3.
What are the key properties of 3-N,3-N-dibutyl-1-N-(2-methylpropyl)butane-1,3-diamine?
3-N,3-N-dibutyl-1-N-(2-methylpropyl)butane-1,3-diamine has a molecular weight of 256.48 g/mol, XLogP of 3.91, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,3-N-dibutyl-1-N-(2-methylpropyl)butane-1,3-diamine is sourced from PubChem (CID 55195808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).