1-chloro-N-(3-methylsulfonylpropyl)propan-2-amine

C7H16ClNO2S — CID 65025907

IUPAC1-chloro-N-(3-methylsulfonylpropyl)propan-2-amine
SMILESCC(CCl)NCCCS(C)(=O)=O
InChIInChI=1S/C7H16ClNO2S/c1-7(6-8)9-4-3-5-12(2,10)11/h7,9H,3-6H2,1-2H3
InChIKeyHCWPRNHMTRCALB-UHFFFAOYSA-N
MW213.73 g/mol
LogP0.64
Rot. Bonds6

About 1-chloro-N-(3-methylsulfonylpropyl)propan-2-amine

1-chloro-N-(3-methylsulfonylpropyl)propan-2-amine (PubChem CID 65025907) has the molecular formula C7H16ClNO2S and a molecular weight of 213.73 g/mol. Its IUPAC name is 1-chloro-N-(3-methylsulfonylpropyl)propan-2-amine.

Molecular Properties

Compound Name1-chloro-N-(3-methylsulfonylpropyl)propan-2-amine
PubChem CID65025907
Molecular FormulaC7H16ClNO2S
Molecular Weight213.73 g/mol
Exact Mass213.06
IUPAC Name1-chloro-N-(3-methylsulfonylpropyl)propan-2-amine
SMILESCC(CCl)NCCCS(C)(=O)=O
InChIInChI=1S/C7H16ClNO2S/c1-7(6-8)9-4-3-5-12(2,10)11/h7,9H,3-6H2,1-2H3
InChIKeyHCWPRNHMTRCALB-UHFFFAOYSA-N
XLogP0.64
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.73
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-2-methyl-N-(3-methylsulfonylpropyl)propanamide
CID 62726649
N-(3-methylsulfonylpropyl)octan-2-amine
CID 61019374
1,1-difluoro-N-(3-methylsulfonylpropyl)propan-2-amine
CID 102869245
1-cyclobutyl-N-(3-methylsulfonylpropyl)propan-2-amine
CID 115716722
6-methylsulfonyl-N-propan-2-ylhexan-1-amine
CID 64505621
2-chloro-N-(3-methylsulfonylpropyl)acetamide
CID 61019975
1-bromo-3-methyl-N-(3-methylsulfonylpropyl)butan-2-amine
CID 107859068
(2R)-N-(3-methylsulfonylpropyl)-1-pyrazol-1-ylpropan-2-amine
CID 95027950
N-[(1S)-1-cyclopentylethyl]-3-methylsulfonylpropan-1-amine
CID 81395595
1-chloro-2-methyl-6-methylsulfonylhexane
CID 64666944
4-methyl-N-(2-methylsulfonylethyl)pentan-2-amine
CID 60920037
(2R)-2-N-(2-methylsulfonylethyl)propane-1,2-diamine
CID 104867919

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-(3-methylsulfonylpropyl)propan-2-amine?
The IUPAC name of 1-chloro-N-(3-methylsulfonylpropyl)propan-2-amine (CID 65025907) is 1-chloro-N-(3-methylsulfonylpropyl)propan-2-amine.
What is the SMILES notation for 1-chloro-N-(3-methylsulfonylpropyl)propan-2-amine?
The canonical SMILES for 1-chloro-N-(3-methylsulfonylpropyl)propan-2-amine is CC(CCl)NCCCS(C)(=O)=O.
What is the InChIKey of 1-chloro-N-(3-methylsulfonylpropyl)propan-2-amine?
The InChIKey is HCWPRNHMTRCALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16ClNO2S/c1-7(6-8)9-4-3-5-12(2,10)11/h7,9H,3-6H2,1-2H3.
What are the key properties of 1-chloro-N-(3-methylsulfonylpropyl)propan-2-amine?
1-chloro-N-(3-methylsulfonylpropyl)propan-2-amine has a molecular weight of 213.73 g/mol, XLogP of 0.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-(3-methylsulfonylpropyl)propan-2-amine is sourced from PubChem (CID 65025907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).