N-(chloromethyl)ethanamine

C3H8ClN — CID 18417143

IUPACN-(chloromethyl)ethanamine
SMILESCCNCCl
InChIInChI=1S/C3H8ClN/c1-2-5-3-4/h5H,2-3H2,1H3
InChIKeyPOOMBLVZFRPIBC-UHFFFAOYSA-N
MW93.56 g/mol
LogP0.79
Rot. Bonds2

About N-(chloromethyl)ethanamine

N-(chloromethyl)ethanamine (PubChem CID 18417143) has the molecular formula C3H8ClN and a molecular weight of 93.56 g/mol. Its IUPAC name is N-(chloromethyl)ethanamine.

Molecular Properties

Compound NameN-(chloromethyl)ethanamine
PubChem CID18417143
Molecular FormulaC3H8ClN
Molecular Weight93.56 g/mol
Exact Mass93.03
IUPAC NameN-(chloromethyl)ethanamine
SMILESCCNCCl
InChIInChI=1S/C3H8ClN/c1-2-5-3-4/h5H,2-3H2,1H3
InChIKeyPOOMBLVZFRPIBC-UHFFFAOYSA-N
XLogP0.79
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50093.56
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(chloromethyl)ethanamine?
The IUPAC name of N-(chloromethyl)ethanamine (CID 18417143) is N-(chloromethyl)ethanamine.
What is the SMILES notation for N-(chloromethyl)ethanamine?
The canonical SMILES for N-(chloromethyl)ethanamine is CCNCCl.
What is the InChIKey of N-(chloromethyl)ethanamine?
The InChIKey is POOMBLVZFRPIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8ClN/c1-2-5-3-4/h5H,2-3H2,1H3.
What are the key properties of N-(chloromethyl)ethanamine?
N-(chloromethyl)ethanamine has a molecular weight of 93.56 g/mol, XLogP of 0.79, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(chloromethyl)ethanamine is sourced from PubChem (CID 18417143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).