(1S)-2-methyl-1-(4-methylsulfonylphenyl)butan-1-amine

C12H19NO2S — CID 171217927

IUPAC(1S)-2-methyl-1-(4-methylsulfonylphenyl)butan-1-amine
SMILESCCC(C)[C@H](N)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H19NO2S/c1-4-9(2)12(13)10-5-7-11(8-6-10)16(3,14)15/h5-9,12H,4,13H2,1-3H3/t9?,12-/m0/s1
InChIKeyWOGKOOJYVKDCJQ-ACGXKRRESA-N
MW241.36 g/mol
LogP2.14
Rot. Bonds4

About (1S)-2-methyl-1-(4-methylsulfonylphenyl)butan-1-amine

(1S)-2-methyl-1-(4-methylsulfonylphenyl)butan-1-amine (PubChem CID 171217927) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is (1S)-2-methyl-1-(4-methylsulfonylphenyl)butan-1-amine.

Molecular Properties

Compound Name(1S)-2-methyl-1-(4-methylsulfonylphenyl)butan-1-amine
PubChem CID171217927
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Name(1S)-2-methyl-1-(4-methylsulfonylphenyl)butan-1-amine
SMILESCCC(C)[C@H](N)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H19NO2S/c1-4-9(2)12(13)10-5-7-11(8-6-10)16(3,14)15/h5-9,12H,4,13H2,1-3H3/t9?,12-/m0/s1
InChIKeyWOGKOOJYVKDCJQ-ACGXKRRESA-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

(1R)-2-methyl-1-(4-methylsulfonylphenyl)butan-1-amine;hydrochloride
CID 171198410
2-methyl-1-(4-methylsulfonylphenyl)propane-1,3-diamine
CID 116933127
2-methyl-1-(3-methylsulfonylphenyl)butan-1-amine
CID 105017402
(1S)-1-(4-methylsulfonylphenyl)propan-1-amine;hydrochloride
CID 162344090
(2S)-2-amino-3-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]pentanamide
CID 61252821
(2S,3S)-2-amino-3-methyl-N-(4-methylsulfonylphenyl)pentanamide
CID 61148897
(1R)-1-(4-bromophenyl)-2-methylbutan-1-amine
CID 131011695
(1R)-1-(4-fluorophenyl)-2-methylbutan-1-amine
CID 131025596
(1S)-3-methyl-1-(4-methylsulfonylphenyl)butan-1-amine
CID 96590996
(1R)-2-methyl-1-(4-nitrophenyl)butan-1-amine;hydrochloride
CID 171198272
(1R)-1-(4-methoxyphenyl)-2-methylbutan-1-amine
CID 171200898
(1S,2S,3R)-1,3-difluoro-1-(4-methylsulfonylphenyl)butan-2-amine
CID 166062873

Frequently Asked Questions

What is the IUPAC name of (1S)-2-methyl-1-(4-methylsulfonylphenyl)butan-1-amine?
The IUPAC name of (1S)-2-methyl-1-(4-methylsulfonylphenyl)butan-1-amine (CID 171217927) is (1S)-2-methyl-1-(4-methylsulfonylphenyl)butan-1-amine.
What is the SMILES notation for (1S)-2-methyl-1-(4-methylsulfonylphenyl)butan-1-amine?
The canonical SMILES for (1S)-2-methyl-1-(4-methylsulfonylphenyl)butan-1-amine is CCC(C)[C@H](N)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of (1S)-2-methyl-1-(4-methylsulfonylphenyl)butan-1-amine?
The InChIKey is WOGKOOJYVKDCJQ-ACGXKRRESA-N. The full InChI is InChI=1S/C12H19NO2S/c1-4-9(2)12(13)10-5-7-11(8-6-10)16(3,14)15/h5-9,12H,4,13H2,1-3H3/t9?,12-/m0/s1.
What are the key properties of (1S)-2-methyl-1-(4-methylsulfonylphenyl)butan-1-amine?
(1S)-2-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)-2-methyl-1-(4-methylsulfonylphenyl)butan-1-amine is sourced from PubChem (CID 171217927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).