2-(4-bromophenyl)sulfanyl-1-[3-(2-methylpropyl)phenyl]ethanamine

C18H22BrNS — CID 116544590

IUPAC2-(4-bromophenyl)sulfanyl-1-[3-(2-methylpropyl)phenyl]ethanamine
SMILESCC(C)Cc1cccc(C(N)CSc2ccc(Br)cc2)c1
InChIInChI=1S/C18H22BrNS/c1-13(2)10-14-4-3-5-15(11-14)18(20)12-21-17-8-6-16(19)7-9-17/h3-9,11,13,18H,10,12,20H2,1-2H3
InChIKeyDERXBLVLCOFTMN-UHFFFAOYSA-N
MW364.35 g/mol
LogP5.44
Rot. Bonds6

About 2-(4-bromophenyl)sulfanyl-1-[3-(2-methylpropyl)phenyl]ethanamine

2-(4-bromophenyl)sulfanyl-1-[3-(2-methylpropyl)phenyl]ethanamine (PubChem CID 116544590) has the molecular formula C18H22BrNS and a molecular weight of 364.35 g/mol. Its IUPAC name is 2-(4-bromophenyl)sulfanyl-1-[3-(2-methylpropyl)phenyl]ethanamine.

Molecular Properties

Compound Name2-(4-bromophenyl)sulfanyl-1-[3-(2-methylpropyl)phenyl]ethanamine
PubChem CID116544590
Molecular FormulaC18H22BrNS
Molecular Weight364.35 g/mol
Exact Mass363.07
IUPAC Name2-(4-bromophenyl)sulfanyl-1-[3-(2-methylpropyl)phenyl]ethanamine
SMILESCC(C)Cc1cccc(C(N)CSc2ccc(Br)cc2)c1
InChIInChI=1S/C18H22BrNS/c1-13(2)10-14-4-3-5-15(11-14)18(20)12-21-17-8-6-16(19)7-9-17/h3-9,11,13,18H,10,12,20H2,1-2H3
InChIKeyDERXBLVLCOFTMN-UHFFFAOYSA-N
XLogP5.44
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.35
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4-bromophenyl)-[3-(2-methylpropyl)phenyl]methanamine
CID 116543839
2-(4-bromophenyl)sulfanyl-1-(3-fluorophenyl)ethanamine
CID 66056474
1-[3-(2-methylpropyl)phenyl]-2-phenylethanamine
CID 116543879
(2,4-dibromophenyl)-[3-(2-methylpropyl)phenyl]methanamine
CID 107946916
3,3-dimethyl-1-[3-(2-methylpropyl)phenyl]butan-1-amine
CID 112705581
(2S)-1-(4-bromophenyl)sulfanylpropan-2-amine
CID 95457418
2-(4-fluorophenyl)sulfanyl-1-(3-propylphenyl)ethanamine
CID 116544598
1-[3-(2-methylpropyl)phenyl]-3-phenylpropan-1-amine
CID 116544087
1-(4-bromophenyl)sulfanyl-3-methylbutan-2-amine
CID 66054298
(4-bromo-3,5-dimethylphenyl)-[3-(2-methylpropyl)phenyl]methanamine
CID 114330154
2-(4-bromophenyl)sulfanyl-1-naphthalen-1-ylethanamine
CID 64613898
[(2,5-dibromophenyl)-[3-(2-methylpropyl)phenyl]methyl]hydrazine
CID 105340701

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)sulfanyl-1-[3-(2-methylpropyl)phenyl]ethanamine?
The IUPAC name of 2-(4-bromophenyl)sulfanyl-1-[3-(2-methylpropyl)phenyl]ethanamine (CID 116544590) is 2-(4-bromophenyl)sulfanyl-1-[3-(2-methylpropyl)phenyl]ethanamine.
What is the SMILES notation for 2-(4-bromophenyl)sulfanyl-1-[3-(2-methylpropyl)phenyl]ethanamine?
The canonical SMILES for 2-(4-bromophenyl)sulfanyl-1-[3-(2-methylpropyl)phenyl]ethanamine is CC(C)Cc1cccc(C(N)CSc2ccc(Br)cc2)c1.
What is the InChIKey of 2-(4-bromophenyl)sulfanyl-1-[3-(2-methylpropyl)phenyl]ethanamine?
The InChIKey is DERXBLVLCOFTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNS/c1-13(2)10-14-4-3-5-15(11-14)18(20)12-21-17-8-6-16(19)7-9-17/h3-9,11,13,18H,10,12,20H2,1-2H3.
What are the key properties of 2-(4-bromophenyl)sulfanyl-1-[3-(2-methylpropyl)phenyl]ethanamine?
2-(4-bromophenyl)sulfanyl-1-[3-(2-methylpropyl)phenyl]ethanamine has a molecular weight of 364.35 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)sulfanyl-1-[3-(2-methylpropyl)phenyl]ethanamine is sourced from PubChem (CID 116544590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).