N,N-dioctyloctan-1-amine;N-octyloctan-1-amine

C40H86N2 — CID 87111202

IUPACN,N-dioctyloctan-1-amine;N-octyloctan-1-amine
SMILESCCCCCCCCN(CCCCCCCC)CCCCCCCC.CCCCCCCCNCCCCCCCC
InChIInChI=1S/C24H51N.C16H35N/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;1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h4-24H2,1-3H3;17H,3-16H2,1-2H3
InChIKeySAMQQVMYRCMRLJ-UHFFFAOYSA-N
MW595.14 g/mol
LogP13.67
Rot. Bonds35

About N,N-dioctyloctan-1-amine;N-octyloctan-1-amine

N,N-dioctyloctan-1-amine;N-octyloctan-1-amine (PubChem CID 87111202) has the molecular formula C40H86N2 and a molecular weight of 595.14 g/mol. Its IUPAC name is N,N-dioctyloctan-1-amine;N-octyloctan-1-amine.

Molecular Properties

Compound NameN,N-dioctyloctan-1-amine;N-octyloctan-1-amine
PubChem CID87111202
Molecular FormulaC40H86N2
Molecular Weight595.14 g/mol
Exact Mass594.68
IUPAC NameN,N-dioctyloctan-1-amine;N-octyloctan-1-amine
SMILESCCCCCCCCN(CCCCCCCC)CCCCCCCC.CCCCCCCCNCCCCCCCC
InChIInChI=1S/C24H51N.C16H35N/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;1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h4-24H2,1-3H3;17H,3-16H2,1-2H3
InChIKeySAMQQVMYRCMRLJ-UHFFFAOYSA-N
XLogP13.67
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds35
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.14
LogP ≤ 513.67
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

N,N',N'-tridodecylethane-1,2-diamine
CID 166798413
N,N,N',N'-tetrakis[3-[bis[3-(dodecylamino)propyl]amino]propyl]butane-1,4-diamine
CID 102324687
N-decyl-N',N'-diethyloctane-1,8-diamine
CID 54513384
N'-hexadecyl-N-[2-[hexadecyl(octadecyl)amino]ethyl]-N'-octadecylethane-1,2-diamine
CID 21492340
N'-[2-[di(nonyl)amino]ethyl]octane-1,8-diamine
CID 142498918
N'-(2-aminoethyl)ethane-1,2-diamine;N,N-dioctyloctan-1-amine
CID 19864694
N'-(3-aminopropyl)-N'-[3-(dodecylamino)propyl]propane-1,3-diamine
CID 164800746
N,N-dipentylhexadecan-1-amine
CID 139723811
N,N-dioctyloctan-1-amine
CID 14227
N-docosyl-N-icosyldocosan-1-amine
CID 23464225
N,N-didecyltridecan-1-amine
CID 139723202
N,N-dipentylpentadecan-1-amine
CID 139722952

Frequently Asked Questions

What is the IUPAC name of N,N-dioctyloctan-1-amine;N-octyloctan-1-amine?
The IUPAC name of N,N-dioctyloctan-1-amine;N-octyloctan-1-amine (CID 87111202) is N,N-dioctyloctan-1-amine;N-octyloctan-1-amine.
What is the SMILES notation for N,N-dioctyloctan-1-amine;N-octyloctan-1-amine?
The canonical SMILES for N,N-dioctyloctan-1-amine;N-octyloctan-1-amine is CCCCCCCCN(CCCCCCCC)CCCCCCCC.CCCCCCCCNCCCCCCCC.
What is the InChIKey of N,N-dioctyloctan-1-amine;N-octyloctan-1-amine?
The InChIKey is SAMQQVMYRCMRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H51N.C16H35N/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;1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h4-24H2,1-3H3;17H,3-16H2,1-2H3.
What are the key properties of N,N-dioctyloctan-1-amine;N-octyloctan-1-amine?
N,N-dioctyloctan-1-amine;N-octyloctan-1-amine has a molecular weight of 595.14 g/mol, XLogP of 13.67, 35 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dioctyloctan-1-amine;N-octyloctan-1-amine is sourced from PubChem (CID 87111202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).