chloromethane;N,N-dioctyloctan-1-amine

C25H54ClN — CID 87084732

IUPACchloromethane;N,N-dioctyloctan-1-amine
SMILESCCCCCCCCN(CCCCCCCC)CCCCCCCC.CCl
InChIInChI=1S/C24H51N.CH3Cl/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;1-2/h4-24H2,1-3H3;1H3
InChIKeyVANLTUPWUSFZOU-UHFFFAOYSA-N
MW404.17 g/mol
LogP9.22
Rot. Bonds21

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

chloromethane;N,N-dioctyloctan-1-amine (PubChem CID 87084732) has the molecular formula C25H54ClN and a molecular weight of 404.17 g/mol. Its IUPAC name is chloromethane;N,N-dioctyloctan-1-amine.

Molecular Properties

Compound Namechloromethane;N,N-dioctyloctan-1-amine
PubChem CID87084732
Molecular FormulaC25H54ClN
Molecular Weight404.17 g/mol
Exact Mass403.39
IUPAC Namechloromethane;N,N-dioctyloctan-1-amine
SMILESCCCCCCCCN(CCCCCCCC)CCCCCCCC.CCl
InChIInChI=1S/C24H51N.CH3Cl/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;1-2/h4-24H2,1-3H3;1H3
InChIKeyVANLTUPWUSFZOU-UHFFFAOYSA-N
XLogP9.22
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds21
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.17
LogP ≤ 59.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N,N-dipentylpentadecan-1-amine
CID 139722952
N,N-didodecyltridecan-1-amine
CID 87212898
N,N-dioctyloctan-1-amine
CID 14227
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
N,N-dipentyltridecan-1-amine
CID 139723521
N,N'-didodecyl-N,N'-dioctylhexane-1,6-diamine
CID 154294870

Frequently Asked Questions

What is the IUPAC name of chloromethane;N,N-dioctyloctan-1-amine?
The IUPAC name of chloromethane;N,N-dioctyloctan-1-amine (CID 87084732) is chloromethane;N,N-dioctyloctan-1-amine.
What is the SMILES notation for chloromethane;N,N-dioctyloctan-1-amine?
The canonical SMILES for chloromethane;N,N-dioctyloctan-1-amine is CCCCCCCCN(CCCCCCCC)CCCCCCCC.CCl.
What is the InChIKey of chloromethane;N,N-dioctyloctan-1-amine?
The InChIKey is VANLTUPWUSFZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H51N.CH3Cl/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;1-2/h4-24H2,1-3H3;1H3.
What are the key properties of chloromethane;N,N-dioctyloctan-1-amine?
chloromethane;N,N-dioctyloctan-1-amine has a molecular weight of 404.17 g/mol, XLogP of 9.22, 21 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethane;N,N-dioctyloctan-1-amine is sourced from PubChem (CID 87084732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).