1-N-butyl-1-N'-(4-methylpentyl)ethene-1,1-diamine

C12H26N2 — CID 170319243

IUPAC1-N-butyl-1-N'-(4-methylpentyl)ethene-1,1-diamine
SMILESC=C(NCCCC)NCCCC(C)C
InChIInChI=1S/C12H26N2/c1-5-6-9-13-12(4)14-10-7-8-11(2)3/h11,13-14H,4-10H2,1-3H3
InChIKeyIATHVDZMJQITGM-UHFFFAOYSA-N
MW198.35 g/mol
LogP2.87
Rot. Bonds9

About 1-N-butyl-1-N'-(4-methylpentyl)ethene-1,1-diamine

1-N-butyl-1-N'-(4-methylpentyl)ethene-1,1-diamine (PubChem CID 170319243) has the molecular formula C12H26N2 and a molecular weight of 198.35 g/mol. Its IUPAC name is 1-N-butyl-1-N'-(4-methylpentyl)ethene-1,1-diamine.

Molecular Properties

Compound Name1-N-butyl-1-N'-(4-methylpentyl)ethene-1,1-diamine
PubChem CID170319243
Molecular FormulaC12H26N2
Molecular Weight198.35 g/mol
Exact Mass198.21
IUPAC Name1-N-butyl-1-N'-(4-methylpentyl)ethene-1,1-diamine
SMILESC=C(NCCCC)NCCCC(C)C
InChIInChI=1S/C12H26N2/c1-5-6-9-13-12(4)14-10-7-8-11(2)3/h11,13-14H,4-10H2,1-3H3
InChIKeyIATHVDZMJQITGM-UHFFFAOYSA-N
XLogP2.87
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.35
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-N-butyl-1-N'-(4-methylpentyl)ethene-1,1-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

1-N'-butyl-1-N-methylethene-1,1-diamine;methane
CID 159003501
1-butyl-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111150099
N-hept-1-en-2-yl-6-methylheptan-1-amine
CID 155148528
5-methyl-N-(4-methylpent-1-en-2-yl)hexan-1-amine
CID 139520172
N-butyl-7-methyloctanamide
CID 154028337
N'-(3-methylbutyl)-N-pentyloxamide
CID 108521757
14-methyl-N-(4-methylpentyl)pentadec-1-en-2-amine
CID 170250998
N-(4-methylpentyl)propanamide
CID 54140551
N-(4-methylpentyl)tetradecan-1-amine
CID 143841581
decane;ethene;hexane;2-methylheptane;2-methylprop-1-ene;nonane
CID 172567112
2-[2-[1-(butylamino)ethenylamino]ethylamino]acetic acid
CID 126658440
N-(1-phosphanylethenyl)butan-1-amine
CID 170236223

Frequently Asked Questions

What is the IUPAC name of 1-N-butyl-1-N'-(4-methylpentyl)ethene-1,1-diamine?
The IUPAC name of 1-N-butyl-1-N'-(4-methylpentyl)ethene-1,1-diamine (CID 170319243) is 1-N-butyl-1-N'-(4-methylpentyl)ethene-1,1-diamine.
What is the SMILES notation for 1-N-butyl-1-N'-(4-methylpentyl)ethene-1,1-diamine?
The canonical SMILES for 1-N-butyl-1-N'-(4-methylpentyl)ethene-1,1-diamine is C=C(NCCCC)NCCCC(C)C.
What is the InChIKey of 1-N-butyl-1-N'-(4-methylpentyl)ethene-1,1-diamine?
The InChIKey is IATHVDZMJQITGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2/c1-5-6-9-13-12(4)14-10-7-8-11(2)3/h11,13-14H,4-10H2,1-3H3.
What are the key properties of 1-N-butyl-1-N'-(4-methylpentyl)ethene-1,1-diamine?
1-N-butyl-1-N'-(4-methylpentyl)ethene-1,1-diamine has a molecular weight of 198.35 g/mol, XLogP of 2.87, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-butyl-1-N'-(4-methylpentyl)ethene-1,1-diamine is sourced from PubChem (CID 170319243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).