3-N-butyl-1-N,3-N-diethylbutane-1,3-diamine

C12H28N2 — CID 62425173

IUPAC3-N-butyl-1-N,3-N-diethylbutane-1,3-diamine
SMILESCCCCN(CC)C(C)CCNCC
InChIInChI=1S/C12H28N2/c1-5-8-11-14(7-3)12(4)9-10-13-6-2/h12-13H,5-11H2,1-4H3
InChIKeyOWCKHUYBOKVCFZ-UHFFFAOYSA-N
MW200.37 g/mol
LogP2.50
Rot. Bonds9

About 3-N-butyl-1-N,3-N-diethylbutane-1,3-diamine

3-N-butyl-1-N,3-N-diethylbutane-1,3-diamine (PubChem CID 62425173) has the molecular formula C12H28N2 and a molecular weight of 200.37 g/mol. Its IUPAC name is 3-N-butyl-1-N,3-N-diethylbutane-1,3-diamine.

Molecular Properties

Compound Name3-N-butyl-1-N,3-N-diethylbutane-1,3-diamine
PubChem CID62425173
Molecular FormulaC12H28N2
Molecular Weight200.37 g/mol
Exact Mass200.23
IUPAC Name3-N-butyl-1-N,3-N-diethylbutane-1,3-diamine
SMILESCCCCN(CC)C(C)CCNCC
InChIInChI=1S/C12H28N2/c1-5-8-11-14(7-3)12(4)9-10-13-6-2/h12-13H,5-11H2,1-4H3
InChIKeyOWCKHUYBOKVCFZ-UHFFFAOYSA-N
XLogP2.50
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.37
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-N,3-N-dibutyl-1-N-(2-methylpropyl)butane-1,3-diamine
CID 55195808
2-N-butyl-1-N,2-N-diethylpentane-1,2-diamine
CID 83043720
(2S)-N,N-dibutylhexan-2-amine
CID 124633708
3-N-(2-ethoxyethyl)-3-N-ethyl-1-N-propylbutane-1,3-diamine
CID 63692329
N,N-dibutylpentan-2-amine;hydrate
CID 172857272
N,N'-diethyl-N'-pentan-2-ylmethanediamine
CID 156888223
N-ethyl-N-propylicosan-2-amine
CID 172693354
1-N,4-N-diethyl-4-N-(2-ethylbutyl)pentane-1,4-diamine
CID 62435358
3-N-ethyl-3-N-(2-methoxyethyl)-1-N-(2-methylpropyl)butane-1,3-diamine
CID 62437184
N-(3-bromopropyl)-N-ethylpentan-2-amine
CID 107887563
1-N,3-N-diethyl-3-N-(pyridin-4-ylmethyl)butane-1,3-diamine
CID 62431481
2-N-[3-(dimethylamino)propyl]-2-N-ethyl-1-N-(3-methylbutyl)propane-1,2-diamine
CID 102997823

Frequently Asked Questions

What is the IUPAC name of 3-N-butyl-1-N,3-N-diethylbutane-1,3-diamine?
The IUPAC name of 3-N-butyl-1-N,3-N-diethylbutane-1,3-diamine (CID 62425173) is 3-N-butyl-1-N,3-N-diethylbutane-1,3-diamine.
What is the SMILES notation for 3-N-butyl-1-N,3-N-diethylbutane-1,3-diamine?
The canonical SMILES for 3-N-butyl-1-N,3-N-diethylbutane-1,3-diamine is CCCCN(CC)C(C)CCNCC.
What is the InChIKey of 3-N-butyl-1-N,3-N-diethylbutane-1,3-diamine?
The InChIKey is OWCKHUYBOKVCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28N2/c1-5-8-11-14(7-3)12(4)9-10-13-6-2/h12-13H,5-11H2,1-4H3.
What are the key properties of 3-N-butyl-1-N,3-N-diethylbutane-1,3-diamine?
3-N-butyl-1-N,3-N-diethylbutane-1,3-diamine has a molecular weight of 200.37 g/mol, XLogP of 2.50, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-butyl-1-N,3-N-diethylbutane-1,3-diamine is sourced from PubChem (CID 62425173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).