1-N,1-N-didodecylbutane-1,3-diamine

C28H60N2 — CID 88670159

IUPAC1-N,1-N-didodecylbutane-1,3-diamine
SMILESCCCCCCCCCCCCN(CCCCCCCCCCCC)CCC(C)N
InChIInChI=1S/C28H60N2/c1-4-6-8-10-12-14-16-18-20-22-25-30(27-24-28(3)29)26-23-21-19-17-15-13-11-9-7-5-2/h28H,4-27,29H2,1-3H3
InChIKeyPORPOWYXXLECLF-UHFFFAOYSA-N
MW424.80 g/mol
LogP8.87
Rot. Bonds25

About 1-N,1-N-didodecylbutane-1,3-diamine

1-N,1-N-didodecylbutane-1,3-diamine (PubChem CID 88670159) has the molecular formula C28H60N2 and a molecular weight of 424.80 g/mol. Its IUPAC name is 1-N,1-N-didodecylbutane-1,3-diamine.

Molecular Properties

Compound Name1-N,1-N-didodecylbutane-1,3-diamine
PubChem CID88670159
Molecular FormulaC28H60N2
Molecular Weight424.80 g/mol
Exact Mass424.48
IUPAC Name1-N,1-N-didodecylbutane-1,3-diamine
SMILESCCCCCCCCCCCCN(CCCCCCCCCCCC)CCC(C)N
InChIInChI=1S/C28H60N2/c1-4-6-8-10-12-14-16-18-20-22-25-30(27-24-28(3)29)26-23-21-19-17-15-13-11-9-7-5-2/h28H,4-27,29H2,1-3H3
InChIKeyPORPOWYXXLECLF-UHFFFAOYSA-N
XLogP8.87
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.80
LogP ≤ 58.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-N,1-N-didodecylbutane-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

N-(3-methylbutyl)-N-octadecyloctadecan-1-amine
CID 139724073
N-heptyl-N-(3-methylbutyl)heptan-1-amine
CID 139723381
N,N-dioctyloctan-1-amine
CID 14227
N,N-dipentylpentadecan-1-amine
CID 139722952
N,N-didodecyltridecan-1-amine
CID 87212898
N,N-dihexyloctan-1-amine
CID 21418080
N-docosyl-N-icosyldocosan-1-amine
CID 23464225
N,N-dipentylhexadecan-1-amine
CID 139723811
N,N,N',N'-tetra(undecyl)pentane-1,5-diamine
CID 152635971
N-pentadecyl-N-pentylpentadecan-1-amine
CID 139722928
N-heptadecyl-N-heptylheptadecan-1-amine
CID 139722683
N,N-didecyltridecan-1-amine
CID 139723202

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N-didodecylbutane-1,3-diamine?
The IUPAC name of 1-N,1-N-didodecylbutane-1,3-diamine (CID 88670159) is 1-N,1-N-didodecylbutane-1,3-diamine.
What is the SMILES notation for 1-N,1-N-didodecylbutane-1,3-diamine?
The canonical SMILES for 1-N,1-N-didodecylbutane-1,3-diamine is CCCCCCCCCCCCN(CCCCCCCCCCCC)CCC(C)N.
What is the InChIKey of 1-N,1-N-didodecylbutane-1,3-diamine?
The InChIKey is PORPOWYXXLECLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H60N2/c1-4-6-8-10-12-14-16-18-20-22-25-30(27-24-28(3)29)26-23-21-19-17-15-13-11-9-7-5-2/h28H,4-27,29H2,1-3H3.
What are the key properties of 1-N,1-N-didodecylbutane-1,3-diamine?
1-N,1-N-didodecylbutane-1,3-diamine has a molecular weight of 424.80 g/mol, XLogP of 8.87, 25 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N-didodecylbutane-1,3-diamine is sourced from PubChem (CID 88670159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).