N'-[2-[di(nonyl)amino]ethyl]octane-1,8-diamine

C28H61N3 — CID 142498918

IUPACN'-[2-[di(nonyl)amino]ethyl]octane-1,8-diamine
SMILESCCCCCCCCCN(CCCCCCCCC)CCNCCCCCCCCN
InChIInChI=1S/C28H61N3/c1-3-5-7-9-13-17-21-26-31(27-22-18-14-10-8-6-4-2)28-25-30-24-20-16-12-11-15-19-23-29/h30H,3-29H2,1-2H3
InChIKeyHFQFCTALSOOLFG-UHFFFAOYSA-N
MW439.82 g/mol
LogP7.68
Rot. Bonds27

About N'-[2-[di(nonyl)amino]ethyl]octane-1,8-diamine

N'-[2-[di(nonyl)amino]ethyl]octane-1,8-diamine (PubChem CID 142498918) has the molecular formula C28H61N3 and a molecular weight of 439.82 g/mol. Its IUPAC name is N'-[2-[di(nonyl)amino]ethyl]octane-1,8-diamine.

Molecular Properties

Compound NameN'-[2-[di(nonyl)amino]ethyl]octane-1,8-diamine
PubChem CID142498918
Molecular FormulaC28H61N3
Molecular Weight439.82 g/mol
Exact Mass439.49
IUPAC NameN'-[2-[di(nonyl)amino]ethyl]octane-1,8-diamine
SMILESCCCCCCCCCN(CCCCCCCCC)CCNCCCCCCCCN
InChIInChI=1S/C28H61N3/c1-3-5-7-9-13-17-21-26-31(27-22-18-14-10-8-6-4-2)28-25-30-24-20-16-12-11-15-19-23-29/h30H,3-29H2,1-2H3
InChIKeyHFQFCTALSOOLFG-UHFFFAOYSA-N
XLogP7.68
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.82
LogP ≤ 57.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N'-[2-[di(nonyl)amino]ethyl]octane-1,8-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'-[2-(dioctadecylamino)ethyl]ethane-1,2-diamine
CID 19593405
N,N',N'-tridodecylethane-1,2-diamine
CID 166798413
N'-(3-aminopropyl)-N'-[3-(dodecylamino)propyl]propane-1,3-diamine
CID 164800746
N'-[2-[2-(2-aminoethylamino)ethyl-[3-[3-[2-aminoethyl(3-aminopropyl)amino]propylamino]propyl]amino]ethyl]-N'-[2-[bis(3-aminopropyl)amino]ethyl]heptane-1,7-diamine;N-ethylpentan-1-amine
CID 165036061
N'-(2-aminoethyl)ethane-1,2-diamine;N,N-dioctyloctan-1-amine
CID 19864694
N,N-dioctyloctan-1-amine;N-octyloctan-1-amine
CID 87111202
N'-hexadecyl-N-[2-[hexadecyl(octadecyl)amino]ethyl]-N'-octadecylethane-1,2-diamine
CID 21492340
N',N'-bis[2-(2-aminoethylamino)ethyl]pentane-1,5-diamine
CID 162227177
hexan-1-amine;N-hexylhexan-1-amine
CID 118077352
N'-pentyltridecane-1,13-diamine
CID 174397381
N'-(7-aminoheptyl)-N'-hexadecyloctane-1,8-diamine
CID 161025353
heptan-1-amine;N-nonylnonan-1-amine
CID 175163208

Frequently Asked Questions

What is the IUPAC name of N'-[2-[di(nonyl)amino]ethyl]octane-1,8-diamine?
The IUPAC name of N'-[2-[di(nonyl)amino]ethyl]octane-1,8-diamine (CID 142498918) is N'-[2-[di(nonyl)amino]ethyl]octane-1,8-diamine.
What is the SMILES notation for N'-[2-[di(nonyl)amino]ethyl]octane-1,8-diamine?
The canonical SMILES for N'-[2-[di(nonyl)amino]ethyl]octane-1,8-diamine is CCCCCCCCCN(CCCCCCCCC)CCNCCCCCCCCN.
What is the InChIKey of N'-[2-[di(nonyl)amino]ethyl]octane-1,8-diamine?
The InChIKey is HFQFCTALSOOLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H61N3/c1-3-5-7-9-13-17-21-26-31(27-22-18-14-10-8-6-4-2)28-25-30-24-20-16-12-11-15-19-23-29/h30H,3-29H2,1-2H3.
What are the key properties of N'-[2-[di(nonyl)amino]ethyl]octane-1,8-diamine?
N'-[2-[di(nonyl)amino]ethyl]octane-1,8-diamine has a molecular weight of 439.82 g/mol, XLogP of 7.68, 27 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[di(nonyl)amino]ethyl]octane-1,8-diamine is sourced from PubChem (CID 142498918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).