2-(3-bromophenyl)-2-methyl-N-[(2S)-1-methylsulfonylpropan-2-yl]propan-1-amine

C14H22BrNO2S — CID 97334036

IUPAC2-(3-bromophenyl)-2-methyl-N-[(2S)-1-methylsulfonylpropan-2-yl]propan-1-amine
SMILESC[C@@H](CS(C)(=O)=O)NCC(C)(C)c1cccc(Br)c1
InChIInChI=1S/C14H22BrNO2S/c1-11(9-19(4,17)18)16-10-14(2,3)12-6-5-7-13(15)8-12/h5-8,11,16H,9-10H2,1-4H3/t11-/m0/s1
InChIKeyLEESGYWMAJVTNT-NSHDSACASA-N
MW348.31 g/mol
LogP2.75
Rot. Bonds6

About 2-(3-bromophenyl)-2-methyl-N-[(2S)-1-methylsulfonylpropan-2-yl]propan-1-amine

2-(3-bromophenyl)-2-methyl-N-[(2S)-1-methylsulfonylpropan-2-yl]propan-1-amine (PubChem CID 97334036) has the molecular formula C14H22BrNO2S and a molecular weight of 348.31 g/mol. Its IUPAC name is 2-(3-bromophenyl)-2-methyl-N-[(2S)-1-methylsulfonylpropan-2-yl]propan-1-amine.

Molecular Properties

Compound Name2-(3-bromophenyl)-2-methyl-N-[(2S)-1-methylsulfonylpropan-2-yl]propan-1-amine
PubChem CID97334036
Molecular FormulaC14H22BrNO2S
Molecular Weight348.31 g/mol
Exact Mass347.06
IUPAC Name2-(3-bromophenyl)-2-methyl-N-[(2S)-1-methylsulfonylpropan-2-yl]propan-1-amine
SMILESC[C@@H](CS(C)(=O)=O)NCC(C)(C)c1cccc(Br)c1
InChIInChI=1S/C14H22BrNO2S/c1-11(9-19(4,17)18)16-10-14(2,3)12-6-5-7-13(15)8-12/h5-8,11,16H,9-10H2,1-4H3/t11-/m0/s1
InChIKeyLEESGYWMAJVTNT-NSHDSACASA-N
XLogP2.75
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-2-methyl-N-[(2S)-1-methylsulfonylpropan-2-yl]propan-1-amine?
The IUPAC name of 2-(3-bromophenyl)-2-methyl-N-[(2S)-1-methylsulfonylpropan-2-yl]propan-1-amine (CID 97334036) is 2-(3-bromophenyl)-2-methyl-N-[(2S)-1-methylsulfonylpropan-2-yl]propan-1-amine.
What is the SMILES notation for 2-(3-bromophenyl)-2-methyl-N-[(2S)-1-methylsulfonylpropan-2-yl]propan-1-amine?
The canonical SMILES for 2-(3-bromophenyl)-2-methyl-N-[(2S)-1-methylsulfonylpropan-2-yl]propan-1-amine is C[C@@H](CS(C)(=O)=O)NCC(C)(C)c1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenyl)-2-methyl-N-[(2S)-1-methylsulfonylpropan-2-yl]propan-1-amine?
The InChIKey is LEESGYWMAJVTNT-NSHDSACASA-N. The full InChI is InChI=1S/C14H22BrNO2S/c1-11(9-19(4,17)18)16-10-14(2,3)12-6-5-7-13(15)8-12/h5-8,11,16H,9-10H2,1-4H3/t11-/m0/s1.
What are the key properties of 2-(3-bromophenyl)-2-methyl-N-[(2S)-1-methylsulfonylpropan-2-yl]propan-1-amine?
2-(3-bromophenyl)-2-methyl-N-[(2S)-1-methylsulfonylpropan-2-yl]propan-1-amine has a molecular weight of 348.31 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-2-methyl-N-[(2S)-1-methylsulfonylpropan-2-yl]propan-1-amine is sourced from PubChem (CID 97334036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).