(1S)-3-methyl-1-(4-methylsulfonylphenyl)butan-1-amine

C12H19NO2S — CID 96590996

IUPAC(1S)-3-methyl-1-(4-methylsulfonylphenyl)butan-1-amine
SMILESCC(C)C[C@H](N)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H19NO2S/c1-9(2)8-12(13)10-4-6-11(7-5-10)16(3,14)15/h4-7,9,12H,8,13H2,1-3H3/t12-/m0/s1
InChIKeyQNCRPFNOXDPGBM-LBPRGKRZSA-N
MW241.36 g/mol
LogP2.14
Rot. Bonds4

About (1S)-3-methyl-1-(4-methylsulfonylphenyl)butan-1-amine

(1S)-3-methyl-1-(4-methylsulfonylphenyl)butan-1-amine (PubChem CID 96590996) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is (1S)-3-methyl-1-(4-methylsulfonylphenyl)butan-1-amine.

Molecular Properties

Compound Name(1S)-3-methyl-1-(4-methylsulfonylphenyl)butan-1-amine
PubChem CID96590996
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Name(1S)-3-methyl-1-(4-methylsulfonylphenyl)butan-1-amine
SMILESCC(C)C[C@H](N)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H19NO2S/c1-9(2)8-12(13)10-4-6-11(7-5-10)16(3,14)15/h4-7,9,12H,8,13H2,1-3H3/t12-/m0/s1
InChIKeyQNCRPFNOXDPGBM-LBPRGKRZSA-N
XLogP2.14
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-3,3-difluoro-1-(4-methylsulfonylphenyl)propan-1-amine
CID 171312805
(1S)-1-(4-methylsulfonylphenyl)propan-1-amine;hydrochloride
CID 162344090
(2R)-2-amino-2-(4-methylsulfonylphenyl)ethanol;hydrochloride
CID 142503487
(1R)-3,3,3-trifluoro-1-(4-methylsulfonylphenyl)propan-1-amine
CID 171198392
(1R)-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-amine;hydrochloride
CID 171198397
(1R)-3,3,3-trifluoro-1-(4-methylsulfonylphenyl)propan-1-amine;hydrochloride
CID 171198393
1-(4-methylsulfonylphenyl)hexan-1-amine
CID 115837394
(1S)-4,4,4-trifluoro-1-(4-methylsulfonylphenyl)butan-1-amine
CID 171217912
1-(4-methylsulfonylphenyl)pentan-1-amine;hydrochloride
CID 162344236
(1S)-2-methyl-1-(4-methylsulfonylphenyl)butan-1-amine
CID 171217927
2-methyl-1-(4-methylsulfonylphenyl)propane-1,3-diamine
CID 116933127
(1S)-3-methyl-1-(4-methylsulfonylphenyl)but-3-en-1-amine;hydrochloride
CID 171217926

Frequently Asked Questions

What is the IUPAC name of (1S)-3-methyl-1-(4-methylsulfonylphenyl)butan-1-amine?
The IUPAC name of (1S)-3-methyl-1-(4-methylsulfonylphenyl)butan-1-amine (CID 96590996) is (1S)-3-methyl-1-(4-methylsulfonylphenyl)butan-1-amine.
What is the SMILES notation for (1S)-3-methyl-1-(4-methylsulfonylphenyl)butan-1-amine?
The canonical SMILES for (1S)-3-methyl-1-(4-methylsulfonylphenyl)butan-1-amine is CC(C)C[C@H](N)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of (1S)-3-methyl-1-(4-methylsulfonylphenyl)butan-1-amine?
The InChIKey is QNCRPFNOXDPGBM-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-9(2)8-12(13)10-4-6-11(7-5-10)16(3,14)15/h4-7,9,12H,8,13H2,1-3H3/t12-/m0/s1.
What are the key properties of (1S)-3-methyl-1-(4-methylsulfonylphenyl)butan-1-amine?
(1S)-3-methyl-1-(4-methylsulfonylphenyl)butan-1-amine has a molecular weight of 241.36 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-methyl-1-(4-methylsulfonylphenyl)butan-1-amine is sourced from PubChem (CID 96590996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).