2-chloro-N-methyl-N-(2-methylsulfonylethyl)propan-1-amine

C7H16ClNO2S — CID 63387472

IUPAC2-chloro-N-methyl-N-(2-methylsulfonylethyl)propan-1-amine
SMILESCC(Cl)CN(C)CCS(C)(=O)=O
InChIInChI=1S/C7H16ClNO2S/c1-7(8)6-9(2)4-5-12(3,10)11/h7H,4-6H2,1-3H3
InChIKeyGMJHPFQPSUNKRF-UHFFFAOYSA-N
MW213.73 g/mol
LogP0.59
Rot. Bonds5

About 2-chloro-N-methyl-N-(2-methylsulfonylethyl)propan-1-amine

2-chloro-N-methyl-N-(2-methylsulfonylethyl)propan-1-amine (PubChem CID 63387472) has the molecular formula C7H16ClNO2S and a molecular weight of 213.73 g/mol. Its IUPAC name is 2-chloro-N-methyl-N-(2-methylsulfonylethyl)propan-1-amine.

Molecular Properties

Compound Name2-chloro-N-methyl-N-(2-methylsulfonylethyl)propan-1-amine
PubChem CID63387472
Molecular FormulaC7H16ClNO2S
Molecular Weight213.73 g/mol
Exact Mass213.06
IUPAC Name2-chloro-N-methyl-N-(2-methylsulfonylethyl)propan-1-amine
SMILESCC(Cl)CN(C)CCS(C)(=O)=O
InChIInChI=1S/C7H16ClNO2S/c1-7(8)6-9(2)4-5-12(3,10)11/h7H,4-6H2,1-3H3
InChIKeyGMJHPFQPSUNKRF-UHFFFAOYSA-N
XLogP0.59
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.73
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-methyl-N-(2-methylsulfonylethyl)propan-1-amine?
The IUPAC name of 2-chloro-N-methyl-N-(2-methylsulfonylethyl)propan-1-amine (CID 63387472) is 2-chloro-N-methyl-N-(2-methylsulfonylethyl)propan-1-amine.
What is the SMILES notation for 2-chloro-N-methyl-N-(2-methylsulfonylethyl)propan-1-amine?
The canonical SMILES for 2-chloro-N-methyl-N-(2-methylsulfonylethyl)propan-1-amine is CC(Cl)CN(C)CCS(C)(=O)=O.
What is the InChIKey of 2-chloro-N-methyl-N-(2-methylsulfonylethyl)propan-1-amine?
The InChIKey is GMJHPFQPSUNKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16ClNO2S/c1-7(8)6-9(2)4-5-12(3,10)11/h7H,4-6H2,1-3H3.
What are the key properties of 2-chloro-N-methyl-N-(2-methylsulfonylethyl)propan-1-amine?
2-chloro-N-methyl-N-(2-methylsulfonylethyl)propan-1-amine has a molecular weight of 213.73 g/mol, XLogP of 0.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-methyl-N-(2-methylsulfonylethyl)propan-1-amine is sourced from PubChem (CID 63387472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).