N'-(2-aminoethyl)ethane-1,2-diamine;N,N-dioctyloctan-1-amine

C28H64N4 — CID 19864694

IUPACN'-(2-aminoethyl)ethane-1,2-diamine;N,N-dioctyloctan-1-amine
SMILESCCCCCCCCN(CCCCCCCC)CCCCCCCC.NCCNCCN
InChIInChI=1S/C24H51N.C4H13N3/c1-4-7-10-13-16-19-22-25(23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3;5-1-3-7-4-2-6/h4-24H2,1-3H3;7H,1-6H2
InChIKeyAXHNHYVNHQKLML-UHFFFAOYSA-N
MW456.85 g/mol
LogP6.86
Rot. Bonds25

About N'-(2-aminoethyl)ethane-1,2-diamine;N,N-dioctyloctan-1-amine

N'-(2-aminoethyl)ethane-1,2-diamine;N,N-dioctyloctan-1-amine (PubChem CID 19864694) has the molecular formula C28H64N4 and a molecular weight of 456.85 g/mol. Its IUPAC name is N'-(2-aminoethyl)ethane-1,2-diamine;N,N-dioctyloctan-1-amine.

Molecular Properties

Compound NameN'-(2-aminoethyl)ethane-1,2-diamine;N,N-dioctyloctan-1-amine
PubChem CID19864694
Molecular FormulaC28H64N4
Molecular Weight456.85 g/mol
Exact Mass456.51
IUPAC NameN'-(2-aminoethyl)ethane-1,2-diamine;N,N-dioctyloctan-1-amine
SMILESCCCCCCCCN(CCCCCCCC)CCCCCCCC.NCCNCCN
InChIInChI=1S/C24H51N.C4H13N3/c1-4-7-10-13-16-19-22-25(23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3;5-1-3-7-4-2-6/h4-24H2,1-3H3;7H,1-6H2
InChIKeyAXHNHYVNHQKLML-UHFFFAOYSA-N
XLogP6.86
TPSA67.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.85
LogP ≤ 56.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(dioctadecylamino)ethyl]ethane-1,2-diamine
CID 19593405
N'-[2-(dibutylamino)ethyl]ethane-1,2-diamine
CID 54322779
N'-[2-[di(nonyl)amino]ethyl]octane-1,8-diamine
CID 142498918
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'-[2-[bis[(Z)-octadec-9-enyl]amino]ethyl]ethane-1,2-diamine
CID 88548563
N'-(3-aminopropyl)-N'-[3-(dodecylamino)propyl]propane-1,3-diamine
CID 164800746
N'-(2-aminoethyl)-N'-hexylethane-1,2-diamine
CID 62923108
N'-(7-aminoheptyl)-N'-hexadecyloctane-1,8-diamine
CID 161025353
N',N'-dioctadecylhexane-1,6-diamine
CID 142629874
N'-(3-aminopropyl)-N'-dodecylpropane-1,3-diamine
CID 159685890
N',N'-diheptylpropane-1,3-diamine
CID 22251174

Frequently Asked Questions

What is the IUPAC name of N'-(2-aminoethyl)ethane-1,2-diamine;N,N-dioctyloctan-1-amine?
The IUPAC name of N'-(2-aminoethyl)ethane-1,2-diamine;N,N-dioctyloctan-1-amine (CID 19864694) is N'-(2-aminoethyl)ethane-1,2-diamine;N,N-dioctyloctan-1-amine.
What is the SMILES notation for N'-(2-aminoethyl)ethane-1,2-diamine;N,N-dioctyloctan-1-amine?
The canonical SMILES for N'-(2-aminoethyl)ethane-1,2-diamine;N,N-dioctyloctan-1-amine is CCCCCCCCN(CCCCCCCC)CCCCCCCC.NCCNCCN.
What is the InChIKey of N'-(2-aminoethyl)ethane-1,2-diamine;N,N-dioctyloctan-1-amine?
The InChIKey is AXHNHYVNHQKLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H51N.C4H13N3/c1-4-7-10-13-16-19-22-25(23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3;5-1-3-7-4-2-6/h4-24H2,1-3H3;7H,1-6H2.
What are the key properties of N'-(2-aminoethyl)ethane-1,2-diamine;N,N-dioctyloctan-1-amine?
N'-(2-aminoethyl)ethane-1,2-diamine;N,N-dioctyloctan-1-amine has a molecular weight of 456.85 g/mol, XLogP of 6.86, 25 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-aminoethyl)ethane-1,2-diamine;N,N-dioctyloctan-1-amine is sourced from PubChem (CID 19864694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).