N-(chloromethyl)hexadecan-1-amine

C17H36ClN — CID 157150413

IUPACN-(chloromethyl)hexadecan-1-amine
SMILESCCCCCCCCCCCCCCCCNCCl
InChIInChI=1S/C17H36ClN/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-17-18/h19H,2-17H2,1H3
InChIKeyMIJLAKUAQLMZII-UHFFFAOYSA-N
MW289.94 g/mol
LogP6.25
Rot. Bonds16

About N-(chloromethyl)hexadecan-1-amine

N-(chloromethyl)hexadecan-1-amine (PubChem CID 157150413) has the molecular formula C17H36ClN and a molecular weight of 289.94 g/mol. Its IUPAC name is N-(chloromethyl)hexadecan-1-amine.

Molecular Properties

Compound NameN-(chloromethyl)hexadecan-1-amine
PubChem CID157150413
Molecular FormulaC17H36ClN
Molecular Weight289.94 g/mol
Exact Mass289.25
IUPAC NameN-(chloromethyl)hexadecan-1-amine
SMILESCCCCCCCCCCCCCCCCNCCl
InChIInChI=1S/C17H36ClN/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-17-18/h19H,2-17H2,1H3
InChIKeyMIJLAKUAQLMZII-UHFFFAOYSA-N
XLogP6.25
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.94
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-hexylhexan-1-amine;N-methylmethanamine
CID 157403903
N-hexyltridecan-1-amine
CID 87659278
octane;N-octylnonan-1-amine
CID 145152206
N-undecyltetradecan-1-amine
CID 166059375
N,N'-diheptyldecane-1,10-diamine
CID 3028161
N,N'-diheptylhexane-1,6-diamine
CID 3028571
N-docosyldocosan-1-amine;hydrochloride
CID 173181498
N,N'-di(nonyl)ethane-1,2-diamine
CID 151189669
methane;N-octyloctan-1-amine
CID 87294693
N-butyltetradecan-1-amine
CID 3548872
N-hexylhexan-1-amine;hydrochloride
CID 519999
N-octylnonan-1-amine;hydrochloride
CID 90480847

Frequently Asked Questions

What is the IUPAC name of N-(chloromethyl)hexadecan-1-amine?
The IUPAC name of N-(chloromethyl)hexadecan-1-amine (CID 157150413) is N-(chloromethyl)hexadecan-1-amine.
What is the SMILES notation for N-(chloromethyl)hexadecan-1-amine?
The canonical SMILES for N-(chloromethyl)hexadecan-1-amine is CCCCCCCCCCCCCCCCNCCl.
What is the InChIKey of N-(chloromethyl)hexadecan-1-amine?
The InChIKey is MIJLAKUAQLMZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36ClN/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-17-18/h19H,2-17H2,1H3.
What are the key properties of N-(chloromethyl)hexadecan-1-amine?
N-(chloromethyl)hexadecan-1-amine has a molecular weight of 289.94 g/mol, XLogP of 6.25, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(chloromethyl)hexadecan-1-amine is sourced from PubChem (CID 157150413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).