N-[1-(2-bromophenyl)ethyl]-4-methylsulfinylbutan-2-amine

C13H20BrNOS — CID 115893189

IUPACN-[1-(2-bromophenyl)ethyl]-4-methylsulfinylbutan-2-amine
SMILESCC(CCS(C)=O)NC(C)c1ccccc1Br
InChIInChI=1S/C13H20BrNOS/c1-10(8-9-17(3)16)15-11(2)12-6-4-5-7-13(12)14/h4-7,10-11,15H,8-9H2,1-3H3
InChIKeyLFTQXJATCBNHLT-UHFFFAOYSA-N
MW318.28 g/mol
LogP3.26
Rot. Bonds6

About N-[1-(2-bromophenyl)ethyl]-4-methylsulfinylbutan-2-amine

N-[1-(2-bromophenyl)ethyl]-4-methylsulfinylbutan-2-amine (PubChem CID 115893189) has the molecular formula C13H20BrNOS and a molecular weight of 318.28 g/mol. Its IUPAC name is N-[1-(2-bromophenyl)ethyl]-4-methylsulfinylbutan-2-amine.

Molecular Properties

Compound NameN-[1-(2-bromophenyl)ethyl]-4-methylsulfinylbutan-2-amine
PubChem CID115893189
Molecular FormulaC13H20BrNOS
Molecular Weight318.28 g/mol
Exact Mass317.04
IUPAC NameN-[1-(2-bromophenyl)ethyl]-4-methylsulfinylbutan-2-amine
SMILESCC(CCS(C)=O)NC(C)c1ccccc1Br
InChIInChI=1S/C13H20BrNOS/c1-10(8-9-17(3)16)15-11(2)12-6-4-5-7-13(12)14/h4-7,10-11,15H,8-9H2,1-3H3
InChIKeyLFTQXJATCBNHLT-UHFFFAOYSA-N
XLogP3.26
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-methylsulfinyl-N-[1-[2-(trifluoromethyl)phenyl]ethyl]butan-2-amine
CID 115893114
4-methylsulfinyl-N-[1-(2-nitrophenyl)ethyl]butan-2-amine
CID 115893071
N-[(1S)-1-(2-bromophenyl)ethyl]heptan-2-amine
CID 81383315
N-[1-(2-bromophenyl)ethyl]hex-5-en-2-amine
CID 104655434
N-[(1S)-1-(2-bromophenyl)ethyl]heptan-4-amine
CID 81383471
3-[[(1S)-1-(2-bromophenyl)ethyl]amino]butanoic acid
CID 81383676
N-[1-(2-methoxy-4-methylphenyl)ethyl]-4-methylsulfinylbutan-2-amine
CID 115893267
N-[1-(2-bromophenyl)ethyl]hexan-3-amine
CID 63477080
N-[(1S)-1-(2-bromophenyl)ethyl]-1-cyclopropylpropan-2-amine
CID 103906303
N-[(1R)-1-(2-bromophenyl)ethyl]-4-(3-methylphenyl)butan-2-amine
CID 81378024
N-[1-(1-benzothiophen-2-yl)ethyl]-4-methylsulfinylbutan-2-amine
CID 114910082
N-[1-(2-bromophenyl)ethyl]-3-methylbutan-2-amine
CID 43131330

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bromophenyl)ethyl]-4-methylsulfinylbutan-2-amine?
The IUPAC name of N-[1-(2-bromophenyl)ethyl]-4-methylsulfinylbutan-2-amine (CID 115893189) is N-[1-(2-bromophenyl)ethyl]-4-methylsulfinylbutan-2-amine.
What is the SMILES notation for N-[1-(2-bromophenyl)ethyl]-4-methylsulfinylbutan-2-amine?
The canonical SMILES for N-[1-(2-bromophenyl)ethyl]-4-methylsulfinylbutan-2-amine is CC(CCS(C)=O)NC(C)c1ccccc1Br.
What is the InChIKey of N-[1-(2-bromophenyl)ethyl]-4-methylsulfinylbutan-2-amine?
The InChIKey is LFTQXJATCBNHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNOS/c1-10(8-9-17(3)16)15-11(2)12-6-4-5-7-13(12)14/h4-7,10-11,15H,8-9H2,1-3H3.
What are the key properties of N-[1-(2-bromophenyl)ethyl]-4-methylsulfinylbutan-2-amine?
N-[1-(2-bromophenyl)ethyl]-4-methylsulfinylbutan-2-amine has a molecular weight of 318.28 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bromophenyl)ethyl]-4-methylsulfinylbutan-2-amine is sourced from PubChem (CID 115893189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).