1-[3-(1-chloroethyl)oxiran-2-yl]-N-methylmethanamine

C6H12ClNO — CID 138573006

IUPAC1-[3-(1-chloroethyl)oxiran-2-yl]-N-methylmethanamine
SMILESCNCC1OC1C(C)Cl
InChIInChI=1S/C6H12ClNO/c1-4(7)6-5(9-6)3-8-2/h4-6,8H,3H2,1-2H3
InChIKeyCAIZYUSISNEYDA-UHFFFAOYSA-N
MW149.62 g/mol
LogP0.60
Rot. Bonds3

About 1-[3-(1-chloroethyl)oxiran-2-yl]-N-methylmethanamine

1-[3-(1-chloroethyl)oxiran-2-yl]-N-methylmethanamine (PubChem CID 138573006) has the molecular formula C6H12ClNO and a molecular weight of 149.62 g/mol. Its IUPAC name is 1-[3-(1-chloroethyl)oxiran-2-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3-(1-chloroethyl)oxiran-2-yl]-N-methylmethanamine
PubChem CID138573006
Molecular FormulaC6H12ClNO
Molecular Weight149.62 g/mol
Exact Mass149.06
IUPAC Name1-[3-(1-chloroethyl)oxiran-2-yl]-N-methylmethanamine
SMILESCNCC1OC1C(C)Cl
InChIInChI=1S/C6H12ClNO/c1-4(7)6-5(9-6)3-8-2/h4-6,8H,3H2,1-2H3
InChIKeyCAIZYUSISNEYDA-UHFFFAOYSA-N
XLogP0.60
TPSA24.56 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.62
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-chloroethyl)oxiran-2-yl]-N-methylmethanamine?
The IUPAC name of 1-[3-(1-chloroethyl)oxiran-2-yl]-N-methylmethanamine (CID 138573006) is 1-[3-(1-chloroethyl)oxiran-2-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[3-(1-chloroethyl)oxiran-2-yl]-N-methylmethanamine?
The canonical SMILES for 1-[3-(1-chloroethyl)oxiran-2-yl]-N-methylmethanamine is CNCC1OC1C(C)Cl.
What is the InChIKey of 1-[3-(1-chloroethyl)oxiran-2-yl]-N-methylmethanamine?
The InChIKey is CAIZYUSISNEYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12ClNO/c1-4(7)6-5(9-6)3-8-2/h4-6,8H,3H2,1-2H3.
What are the key properties of 1-[3-(1-chloroethyl)oxiran-2-yl]-N-methylmethanamine?
1-[3-(1-chloroethyl)oxiran-2-yl]-N-methylmethanamine has a molecular weight of 149.62 g/mol, XLogP of 0.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-chloroethyl)oxiran-2-yl]-N-methylmethanamine is sourced from PubChem (CID 138573006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).