N-[1-(3-bromophenyl)ethyl]-2-methyl-3-methylsulfonylpropan-1-amine

C13H20BrNO2S — CID 75471654

IUPACN-[1-(3-bromophenyl)ethyl]-2-methyl-3-methylsulfonylpropan-1-amine
SMILESCC(CNC(C)c1cccc(Br)c1)CS(C)(=O)=O
InChIInChI=1S/C13H20BrNO2S/c1-10(9-18(3,16)17)8-15-11(2)12-5-4-6-13(14)7-12/h4-7,10-11,15H,8-9H2,1-3H3
InChIKeyJTOTVQJALNGBMP-UHFFFAOYSA-N
MW334.28 g/mol
LogP2.78
Rot. Bonds6

About N-[1-(3-bromophenyl)ethyl]-2-methyl-3-methylsulfonylpropan-1-amine

N-[1-(3-bromophenyl)ethyl]-2-methyl-3-methylsulfonylpropan-1-amine (PubChem CID 75471654) has the molecular formula C13H20BrNO2S and a molecular weight of 334.28 g/mol. Its IUPAC name is N-[1-(3-bromophenyl)ethyl]-2-methyl-3-methylsulfonylpropan-1-amine.

Molecular Properties

Compound NameN-[1-(3-bromophenyl)ethyl]-2-methyl-3-methylsulfonylpropan-1-amine
PubChem CID75471654
Molecular FormulaC13H20BrNO2S
Molecular Weight334.28 g/mol
Exact Mass333.04
IUPAC NameN-[1-(3-bromophenyl)ethyl]-2-methyl-3-methylsulfonylpropan-1-amine
SMILESCC(CNC(C)c1cccc(Br)c1)CS(C)(=O)=O
InChIInChI=1S/C13H20BrNO2S/c1-10(9-18(3,16)17)8-15-11(2)12-5-4-6-13(14)7-12/h4-7,10-11,15H,8-9H2,1-3H3
InChIKeyJTOTVQJALNGBMP-UHFFFAOYSA-N
XLogP2.78
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.28
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-[[(1S)-1-(3-bromophenyl)ethyl]amino]propan-2-ol
CID 93082223
methyl 3-[[(1R)-1-(3-bromophenyl)ethyl]amino]-2-methylpropanoate
CID 81381770
2-amino-3-[[(1R)-1-(3-bromophenyl)ethyl]amino]propanoic acid
CID 103257311
N-[1-(3-chloro-4-fluorophenyl)ethyl]-2-methyl-3-methylsulfonylpropan-1-amine
CID 75471673
N-[1-(3-bromophenyl)ethyl]-2,2-dimethylpropan-1-amine
CID 61166809
3-[[(1R)-1-(3-bromophenyl)ethyl]amino]-1,1,1-trifluoropropan-2-ol
CID 81381755
N-[1-(3-bromophenyl)ethyl]-3-methylbutan-1-amine
CID 43193038
N-[1-(3-bromophenyl)ethyl]-2,2,2-trifluoroethanamine
CID 24697682
N-[(1R)-1-(3-bromophenyl)ethyl]-1-chloromethanesulfonamide
CID 107858585
(E)-N-[(1S)-1-(3-bromophenyl)ethyl]-3-chloroprop-2-en-1-amine
CID 107900148
1-(3-bromophenyl)-2-[[(1S)-1-phenylethyl]amino]ethanol
CID 63867516
1-[[(1S)-1-(3-bromophenyl)ethyl]amino]-3-methoxypropan-2-ol
CID 81381420

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromophenyl)ethyl]-2-methyl-3-methylsulfonylpropan-1-amine?
The IUPAC name of N-[1-(3-bromophenyl)ethyl]-2-methyl-3-methylsulfonylpropan-1-amine (CID 75471654) is N-[1-(3-bromophenyl)ethyl]-2-methyl-3-methylsulfonylpropan-1-amine.
What is the SMILES notation for N-[1-(3-bromophenyl)ethyl]-2-methyl-3-methylsulfonylpropan-1-amine?
The canonical SMILES for N-[1-(3-bromophenyl)ethyl]-2-methyl-3-methylsulfonylpropan-1-amine is CC(CNC(C)c1cccc(Br)c1)CS(C)(=O)=O.
What is the InChIKey of N-[1-(3-bromophenyl)ethyl]-2-methyl-3-methylsulfonylpropan-1-amine?
The InChIKey is JTOTVQJALNGBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO2S/c1-10(9-18(3,16)17)8-15-11(2)12-5-4-6-13(14)7-12/h4-7,10-11,15H,8-9H2,1-3H3.
What are the key properties of N-[1-(3-bromophenyl)ethyl]-2-methyl-3-methylsulfonylpropan-1-amine?
N-[1-(3-bromophenyl)ethyl]-2-methyl-3-methylsulfonylpropan-1-amine has a molecular weight of 334.28 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromophenyl)ethyl]-2-methyl-3-methylsulfonylpropan-1-amine is sourced from PubChem (CID 75471654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).