1-(3-bromophenyl)-1-(2-methylpropylsulfanyl)butan-2-amine

C14H22BrNS — CID 55018251

IUPAC1-(3-bromophenyl)-1-(2-methylpropylsulfanyl)butan-2-amine
SMILESCCC(N)C(SCC(C)C)c1cccc(Br)c1
InChIInChI=1S/C14H22BrNS/c1-4-13(16)14(17-9-10(2)3)11-6-5-7-12(15)8-11/h5-8,10,13-14H,4,9,16H2,1-3H3
InChIKeyROVIFOXENHONDV-UHFFFAOYSA-N
MW316.31 g/mol
LogP4.62
Rot. Bonds6

About 1-(3-bromophenyl)-1-(2-methylpropylsulfanyl)butan-2-amine

1-(3-bromophenyl)-1-(2-methylpropylsulfanyl)butan-2-amine (PubChem CID 55018251) has the molecular formula C14H22BrNS and a molecular weight of 316.31 g/mol. Its IUPAC name is 1-(3-bromophenyl)-1-(2-methylpropylsulfanyl)butan-2-amine.

Molecular Properties

Compound Name1-(3-bromophenyl)-1-(2-methylpropylsulfanyl)butan-2-amine
PubChem CID55018251
Molecular FormulaC14H22BrNS
Molecular Weight316.31 g/mol
Exact Mass315.07
IUPAC Name1-(3-bromophenyl)-1-(2-methylpropylsulfanyl)butan-2-amine
SMILESCCC(N)C(SCC(C)C)c1cccc(Br)c1
InChIInChI=1S/C14H22BrNS/c1-4-13(16)14(17-9-10(2)3)11-6-5-7-12(15)8-11/h5-8,10,13-14H,4,9,16H2,1-3H3
InChIKeyROVIFOXENHONDV-UHFFFAOYSA-N
XLogP4.62
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromophenyl)-1-cyclohexylsulfanylbutan-2-amine
CID 63538084
2-amino-1-(3-bromophenyl)butan-1-ol
CID 43566135
1-(3-bromophenyl)-1-butan-2-yloxybutan-2-amine
CID 55017913
1-(3-bromophenyl)-1-N-methyl-1-N-(4-methylpentan-2-yl)butane-1,2-diamine
CID 63404525
2-(3-bromophenyl)butanal
CID 83839920
1-(3-bromophenyl)ethanamine;ethane
CID 142874111
1-(3-bromophenyl)-1-octan-2-yloxybutan-2-amine
CID 63460821
2-amino-3-(3-bromophenyl)butan-1-ol
CID 83912819
1-(3-bromophenyl)hexan-1-amine
CID 62602572
1-(3-bromophenyl)-1-octoxybutan-2-amine
CID 63459741
1-(3-bromophenyl)-1-(2-methylsulfonylethylsulfanyl)propan-2-amine
CID 55246981
1-butylsulfanyl-1-(3-fluorophenyl)butan-2-amine
CID 55019445

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-1-(2-methylpropylsulfanyl)butan-2-amine?
The IUPAC name of 1-(3-bromophenyl)-1-(2-methylpropylsulfanyl)butan-2-amine (CID 55018251) is 1-(3-bromophenyl)-1-(2-methylpropylsulfanyl)butan-2-amine.
What is the SMILES notation for 1-(3-bromophenyl)-1-(2-methylpropylsulfanyl)butan-2-amine?
The canonical SMILES for 1-(3-bromophenyl)-1-(2-methylpropylsulfanyl)butan-2-amine is CCC(N)C(SCC(C)C)c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-1-(2-methylpropylsulfanyl)butan-2-amine?
The InChIKey is ROVIFOXENHONDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNS/c1-4-13(16)14(17-9-10(2)3)11-6-5-7-12(15)8-11/h5-8,10,13-14H,4,9,16H2,1-3H3.
What are the key properties of 1-(3-bromophenyl)-1-(2-methylpropylsulfanyl)butan-2-amine?
1-(3-bromophenyl)-1-(2-methylpropylsulfanyl)butan-2-amine has a molecular weight of 316.31 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-1-(2-methylpropylsulfanyl)butan-2-amine is sourced from PubChem (CID 55018251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).