1-(3-bromophenyl)-1-cyclohexylsulfanylbutan-2-amine

C16H24BrNS — CID 63538084

IUPAC1-(3-bromophenyl)-1-cyclohexylsulfanylbutan-2-amine
SMILESCCC(N)C(SC1CCCCC1)c1cccc(Br)c1
InChIInChI=1S/C16H24BrNS/c1-2-15(18)16(12-7-6-8-13(17)11-12)19-14-9-4-3-5-10-14/h6-8,11,14-16H,2-5,9-10,18H2,1H3
InChIKeyALLFKHRQMSARRP-UHFFFAOYSA-N
MW342.35 g/mol
LogP5.29
Rot. Bonds5

About 1-(3-bromophenyl)-1-cyclohexylsulfanylbutan-2-amine

1-(3-bromophenyl)-1-cyclohexylsulfanylbutan-2-amine (PubChem CID 63538084) has the molecular formula C16H24BrNS and a molecular weight of 342.35 g/mol. Its IUPAC name is 1-(3-bromophenyl)-1-cyclohexylsulfanylbutan-2-amine.

Molecular Properties

Compound Name1-(3-bromophenyl)-1-cyclohexylsulfanylbutan-2-amine
PubChem CID63538084
Molecular FormulaC16H24BrNS
Molecular Weight342.35 g/mol
Exact Mass341.08
IUPAC Name1-(3-bromophenyl)-1-cyclohexylsulfanylbutan-2-amine
SMILESCCC(N)C(SC1CCCCC1)c1cccc(Br)c1
InChIInChI=1S/C16H24BrNS/c1-2-15(18)16(12-7-6-8-13(17)11-12)19-14-9-4-3-5-10-14/h6-8,11,14-16H,2-5,9-10,18H2,1H3
InChIKeyALLFKHRQMSARRP-UHFFFAOYSA-N
XLogP5.29
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.35
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chlorophenyl)-1-cyclohexylsulfanylbutan-2-amine
CID 63538085
1-cyclohexylsulfanyl-1-(3-fluorophenyl)butan-2-amine
CID 55019688
1-(3-bromophenyl)-1-(2-methylpropylsulfanyl)butan-2-amine
CID 55018251
1-cyclopentylsulfanyl-1-(furan-2-yl)butan-2-amine
CID 63115035
1-(3-chlorophenyl)-1-(oxetan-3-ylsulfanyl)butan-2-amine
CID 79325832
(S)-(3-bromophenyl)-cyclohexylmethanamine
CID 93312550
2-amino-1-(3-bromophenyl)butan-1-ol
CID 43566135
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(3-bromophenyl)butan-2-amine
CID 115559123
2-cyclohexylsulfanyl-1-phenylbutan-1-amine
CID 64632648
1-(3-bromophenyl)-1-(3,4-dimethylpyrrolidin-1-yl)butan-2-amine
CID 79189044
1-[2-amino-1-(3-bromophenyl)butyl]-N,N-dimethylpyrrolidin-3-amine
CID 63166544
1-(2-bromophenyl)-1-(oxan-4-ylsulfanyl)butan-2-amine
CID 62997494

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-1-cyclohexylsulfanylbutan-2-amine?
The IUPAC name of 1-(3-bromophenyl)-1-cyclohexylsulfanylbutan-2-amine (CID 63538084) is 1-(3-bromophenyl)-1-cyclohexylsulfanylbutan-2-amine.
What is the SMILES notation for 1-(3-bromophenyl)-1-cyclohexylsulfanylbutan-2-amine?
The canonical SMILES for 1-(3-bromophenyl)-1-cyclohexylsulfanylbutan-2-amine is CCC(N)C(SC1CCCCC1)c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-1-cyclohexylsulfanylbutan-2-amine?
The InChIKey is ALLFKHRQMSARRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNS/c1-2-15(18)16(12-7-6-8-13(17)11-12)19-14-9-4-3-5-10-14/h6-8,11,14-16H,2-5,9-10,18H2,1H3.
What are the key properties of 1-(3-bromophenyl)-1-cyclohexylsulfanylbutan-2-amine?
1-(3-bromophenyl)-1-cyclohexylsulfanylbutan-2-amine has a molecular weight of 342.35 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-1-cyclohexylsulfanylbutan-2-amine is sourced from PubChem (CID 63538084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).