1-(4-bromophenyl)-N-(2-methylsulfinylpropyl)propan-1-amine

C13H20BrNOS — CID 115896261

IUPAC1-(4-bromophenyl)-N-(2-methylsulfinylpropyl)propan-1-amine
SMILESCCC(NCC(C)S(C)=O)c1ccc(Br)cc1
InChIInChI=1S/C13H20BrNOS/c1-4-13(15-9-10(2)17(3)16)11-5-7-12(14)8-6-11/h5-8,10,13,15H,4,9H2,1-3H3
InChIKeyBGIUALCIJJZXIC-UHFFFAOYSA-N
MW318.28 g/mol
LogP3.26
Rot. Bonds6

About 1-(4-bromophenyl)-N-(2-methylsulfinylpropyl)propan-1-amine

1-(4-bromophenyl)-N-(2-methylsulfinylpropyl)propan-1-amine (PubChem CID 115896261) has the molecular formula C13H20BrNOS and a molecular weight of 318.28 g/mol. Its IUPAC name is 1-(4-bromophenyl)-N-(2-methylsulfinylpropyl)propan-1-amine.

Molecular Properties

Compound Name1-(4-bromophenyl)-N-(2-methylsulfinylpropyl)propan-1-amine
PubChem CID115896261
Molecular FormulaC13H20BrNOS
Molecular Weight318.28 g/mol
Exact Mass317.04
IUPAC Name1-(4-bromophenyl)-N-(2-methylsulfinylpropyl)propan-1-amine
SMILESCCC(NCC(C)S(C)=O)c1ccc(Br)cc1
InChIInChI=1S/C13H20BrNOS/c1-4-13(15-9-10(2)17(3)16)11-5-7-12(14)8-6-11/h5-8,10,13,15H,4,9H2,1-3H3
InChIKeyBGIUALCIJJZXIC-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

1-[1-(4-bromophenyl)propylamino]butan-2-ol
CID 115899581
1-(4-bromophenyl)-N-(2,2-diethoxyethyl)propan-1-amine
CID 79548028
N-[1-(4-ethylphenyl)propyl]-3-methylsulfinylbutan-1-amine
CID 115894514
methyl 2-[1-(4-bromophenyl)propylamino]acetate
CID 43177477
1-[1-(4-bromophenyl)propylamino]-4,4-dimethylpentan-2-ol
CID 107151396
1-[4-(4-bromophenyl)phenyl]-N-propylpropan-1-amine
CID 63888912
N-[1-(4-bromophenyl)propyl]-3-methylpentan-2-amine
CID 43692297
N-[1-(4-bromophenyl)propyl]formamide
CID 64990442
1-(4-bromophenyl)-N-(1-ethylsulfonylpropan-2-yl)propan-1-amine
CID 115889897
5-[1-(4-bromophenyl)propylamino]pentan-2-ol
CID 107270293
N-[1-(4-bromophenyl)propyl]-3,3-dimethylbutan-2-amine
CID 113457747
(2S)-2-[[(1R)-1-(4-bromophenyl)propyl]amino]propanamide
CID 8643345

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-N-(2-methylsulfinylpropyl)propan-1-amine?
The IUPAC name of 1-(4-bromophenyl)-N-(2-methylsulfinylpropyl)propan-1-amine (CID 115896261) is 1-(4-bromophenyl)-N-(2-methylsulfinylpropyl)propan-1-amine.
What is the SMILES notation for 1-(4-bromophenyl)-N-(2-methylsulfinylpropyl)propan-1-amine?
The canonical SMILES for 1-(4-bromophenyl)-N-(2-methylsulfinylpropyl)propan-1-amine is CCC(NCC(C)S(C)=O)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-N-(2-methylsulfinylpropyl)propan-1-amine?
The InChIKey is BGIUALCIJJZXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNOS/c1-4-13(15-9-10(2)17(3)16)11-5-7-12(14)8-6-11/h5-8,10,13,15H,4,9H2,1-3H3.
What are the key properties of 1-(4-bromophenyl)-N-(2-methylsulfinylpropyl)propan-1-amine?
1-(4-bromophenyl)-N-(2-methylsulfinylpropyl)propan-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 1-(4-bromophenyl)-N-(2-methylsulfinylpropyl)propan-1-amine is sourced from PubChem (CID 115896261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).