N-[1-(3-bromophenyl)ethyl]-3-methylsulfinylbutan-1-amine

C13H20BrNOS — CID 113348948

IUPACN-[1-(3-bromophenyl)ethyl]-3-methylsulfinylbutan-1-amine
SMILESCC(NCCC(C)S(C)=O)c1cccc(Br)c1
InChIInChI=1S/C13H20BrNOS/c1-10(17(3)16)7-8-15-11(2)12-5-4-6-13(14)9-12/h4-6,9-11,15H,7-8H2,1-3H3
InChIKeyDAOVLNSQPPDJTO-UHFFFAOYSA-N
MW318.28 g/mol
LogP3.26
Rot. Bonds6

About N-[1-(3-bromophenyl)ethyl]-3-methylsulfinylbutan-1-amine

N-[1-(3-bromophenyl)ethyl]-3-methylsulfinylbutan-1-amine (PubChem CID 113348948) has the molecular formula C13H20BrNOS and a molecular weight of 318.28 g/mol. Its IUPAC name is N-[1-(3-bromophenyl)ethyl]-3-methylsulfinylbutan-1-amine.

Molecular Properties

Compound NameN-[1-(3-bromophenyl)ethyl]-3-methylsulfinylbutan-1-amine
PubChem CID113348948
Molecular FormulaC13H20BrNOS
Molecular Weight318.28 g/mol
Exact Mass317.04
IUPAC NameN-[1-(3-bromophenyl)ethyl]-3-methylsulfinylbutan-1-amine
SMILESCC(NCCC(C)S(C)=O)c1cccc(Br)c1
InChIInChI=1S/C13H20BrNOS/c1-10(17(3)16)7-8-15-11(2)12-5-4-6-13(14)9-12/h4-6,9-11,15H,7-8H2,1-3H3
InChIKeyDAOVLNSQPPDJTO-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

(3R)-N-[(1S)-1-(3-fluorophenyl)ethyl]-3-[(S)-methylsulfinyl]butan-1-amine
CID 97103906
N-[1-(3-bromophenyl)ethyl]-3-methylbutan-1-amine
CID 43193038
(2S)-4-[[(1S)-1-(3-bromophenyl)ethyl]amino]butan-2-ol
CID 96784164
N-[3-[1-(3-methylsulfinylbutylamino)ethyl]phenyl]acetamide
CID 115894505
(3R)-N-[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]-3-[(S)-methylsulfinyl]butan-1-amine
CID 99577329
N-[1-(3-fluoro-4-methylphenyl)ethyl]-3-methylsulfinylbutan-1-amine
CID 113348963
N-[1-(3-bromophenyl)ethyl]butan-1-amine
CID 43192396
N-[1-(3,5-difluorophenyl)ethyl]-3-methylsulfinylbutan-1-amine
CID 115894604
(1R)-N-[2-(3-bromophenoxy)ethyl]-1-(3-bromophenyl)ethanamine
CID 81381208
(1S)-1-(3-bromophenyl)-N-(2-phenoxyethyl)ethanamine
CID 81381212
4-[[(1S)-1-(3-bromophenyl)ethyl]amino]butanoic acid
CID 81382738
4-[1-(3-bromophenyl)ethylamino]butanenitrile
CID 61021299

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromophenyl)ethyl]-3-methylsulfinylbutan-1-amine?
The IUPAC name of N-[1-(3-bromophenyl)ethyl]-3-methylsulfinylbutan-1-amine (CID 113348948) is N-[1-(3-bromophenyl)ethyl]-3-methylsulfinylbutan-1-amine.
What is the SMILES notation for N-[1-(3-bromophenyl)ethyl]-3-methylsulfinylbutan-1-amine?
The canonical SMILES for N-[1-(3-bromophenyl)ethyl]-3-methylsulfinylbutan-1-amine is CC(NCCC(C)S(C)=O)c1cccc(Br)c1.
What is the InChIKey of N-[1-(3-bromophenyl)ethyl]-3-methylsulfinylbutan-1-amine?
The InChIKey is DAOVLNSQPPDJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNOS/c1-10(17(3)16)7-8-15-11(2)12-5-4-6-13(14)9-12/h4-6,9-11,15H,7-8H2,1-3H3.
What are the key properties of N-[1-(3-bromophenyl)ethyl]-3-methylsulfinylbutan-1-amine?
N-[1-(3-bromophenyl)ethyl]-3-methylsulfinylbutan-1-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-(3-bromophenyl)ethyl]-3-methylsulfinylbutan-1-amine is sourced from PubChem (CID 113348948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).