N'-hexadecyl-N-methylpropane-1,3-diamine

C20H44N2 — CID 46736042

IUPACN'-hexadecyl-N-methylpropane-1,3-diamine
SMILESCCCCCCCCCCCCCCCCNCCCNC
InChIInChI=1S/C20H44N2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-20-17-18-21-2/h21-22H,3-20H2,1-2H3
InChIKeyVHZNVMLRHMWTND-UHFFFAOYSA-N
MW312.59 g/mol
LogP5.67
Rot. Bonds19

About N'-hexadecyl-N-methylpropane-1,3-diamine

N'-hexadecyl-N-methylpropane-1,3-diamine (PubChem CID 46736042) has the molecular formula C20H44N2 and a molecular weight of 312.59 g/mol. Its IUPAC name is N'-hexadecyl-N-methylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-hexadecyl-N-methylpropane-1,3-diamine
PubChem CID46736042
Molecular FormulaC20H44N2
Molecular Weight312.59 g/mol
Exact Mass312.35
IUPAC NameN'-hexadecyl-N-methylpropane-1,3-diamine
SMILESCCCCCCCCCCCCCCCCNCCCNC
InChIInChI=1S/C20H44N2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-20-17-18-21-2/h21-22H,3-20H2,1-2H3
InChIKeyVHZNVMLRHMWTND-UHFFFAOYSA-N
XLogP5.67
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.59
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-dodecyl-N-methylpropane-1,3-diamine
CID 19812622
N'-hexyl-N-methylpentane-1,5-diamine;N-methyl-N'-nonylpropane-1,3-diamine;N-methyl-N'-pentylpropane-1,3-diamine;N-methylpropan-1-amine;N-methyl-N'-propylethane-1,2-diamine;N-methyl-N'-propylpentane-1,5-diamine
CID 158681878
N-methyl-N'-[3-[6-[3-(methylamino)propylamino]hexylamino]propyl]hexane-1,6-diamine
CID 165341427
N-methyltriacontan-1-amine
CID 19840895
N,N'-dimethylpropane-1,3-diamine;N-ethylpentan-1-amine;N-methylbutan-1-amine;N-methylhexan-1-amine
CID 165044270
N-hexylhexan-1-amine;N-methylmethanamine
CID 157403903
N-hexyltridecan-1-amine
CID 87659278
octane;N-octylnonan-1-amine
CID 145152206
N,N'-diheptylhexane-1,6-diamine
CID 3028571
N-undecyltetradecan-1-amine
CID 166059375
N,N'-diheptyldecane-1,10-diamine
CID 3028161
N'-[3-(ethylamino)propyl]-N-[3-(methylamino)propyl]heptane-1,7-diamine
CID 19698839

Frequently Asked Questions

What is the IUPAC name of N'-hexadecyl-N-methylpropane-1,3-diamine?
The IUPAC name of N'-hexadecyl-N-methylpropane-1,3-diamine (CID 46736042) is N'-hexadecyl-N-methylpropane-1,3-diamine.
What is the SMILES notation for N'-hexadecyl-N-methylpropane-1,3-diamine?
The canonical SMILES for N'-hexadecyl-N-methylpropane-1,3-diamine is CCCCCCCCCCCCCCCCNCCCNC.
What is the InChIKey of N'-hexadecyl-N-methylpropane-1,3-diamine?
The InChIKey is VHZNVMLRHMWTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H44N2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-20-17-18-21-2/h21-22H,3-20H2,1-2H3.
What are the key properties of N'-hexadecyl-N-methylpropane-1,3-diamine?
N'-hexadecyl-N-methylpropane-1,3-diamine has a molecular weight of 312.59 g/mol, XLogP of 5.67, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hexadecyl-N-methylpropane-1,3-diamine is sourced from PubChem (CID 46736042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).