1-[4-(3-bromophenyl)sulfanyl-2-methylphenyl]butan-2-amine

C17H20BrNS — CID 63818846

IUPAC1-[4-(3-bromophenyl)sulfanyl-2-methylphenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(Sc2cccc(Br)c2)cc1C
InChIInChI=1S/C17H20BrNS/c1-3-15(19)10-13-7-8-17(9-12(13)2)20-16-6-4-5-14(18)11-16/h4-9,11,15H,3,10,19H2,1-2H3
InChIKeyNSWUGMCCFRTHAI-UHFFFAOYSA-N
MW350.33 g/mol
LogP5.19
Rot. Bonds5

About 1-[4-(3-bromophenyl)sulfanyl-2-methylphenyl]butan-2-amine

1-[4-(3-bromophenyl)sulfanyl-2-methylphenyl]butan-2-amine (PubChem CID 63818846) has the molecular formula C17H20BrNS and a molecular weight of 350.33 g/mol. Its IUPAC name is 1-[4-(3-bromophenyl)sulfanyl-2-methylphenyl]butan-2-amine.

Molecular Properties

Compound Name1-[4-(3-bromophenyl)sulfanyl-2-methylphenyl]butan-2-amine
PubChem CID63818846
Molecular FormulaC17H20BrNS
Molecular Weight350.33 g/mol
Exact Mass349.05
IUPAC Name1-[4-(3-bromophenyl)sulfanyl-2-methylphenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(Sc2cccc(Br)c2)cc1C
InChIInChI=1S/C17H20BrNS/c1-3-15(19)10-13-7-8-17(9-12(13)2)20-16-6-4-5-14(18)11-16/h4-9,11,15H,3,10,19H2,1-2H3
InChIKeyNSWUGMCCFRTHAI-UHFFFAOYSA-N
XLogP5.19
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.33
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(4-bromophenyl)sulfanyl-2-methylphenyl]butan-2-amine
CID 63819825
1-[4-(3-bromophenyl)sulfanyl-3-methylphenyl]butan-2-amine
CID 63819363
1-[2-(3-bromophenyl)sulfanyl-5-chlorophenyl]butan-2-amine
CID 114866330
1-(2-methyl-4-propan-2-ylsulfanylphenyl)butan-2-amine
CID 63819680
1-(2-methyl-4-pyridin-2-ylsulfanylphenyl)butan-2-amine
CID 55239873
1-[4-(4-bromophenyl)sulfanyl-2-methylphenyl]propan-2-amine
CID 55238926
1-[2-methyl-4-(2-methylbutylsulfanyl)phenyl]butan-2-amine
CID 107762435
1-[2-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]butan-2-amine
CID 63819970
1-[2-methyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]butan-2-amine
CID 63819439
1-[4-chloro-2-(3-chlorophenyl)sulfanylphenyl]butan-2-amine
CID 114866298
1-(3-bromophenyl)butan-2-amine;hydrochloride
CID 170888459
1-[2-(4-bromophenyl)sulfanyl-4-chlorophenyl]butan-2-amine
CID 114866171

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-bromophenyl)sulfanyl-2-methylphenyl]butan-2-amine?
The IUPAC name of 1-[4-(3-bromophenyl)sulfanyl-2-methylphenyl]butan-2-amine (CID 63818846) is 1-[4-(3-bromophenyl)sulfanyl-2-methylphenyl]butan-2-amine.
What is the SMILES notation for 1-[4-(3-bromophenyl)sulfanyl-2-methylphenyl]butan-2-amine?
The canonical SMILES for 1-[4-(3-bromophenyl)sulfanyl-2-methylphenyl]butan-2-amine is CCC(N)Cc1ccc(Sc2cccc(Br)c2)cc1C.
What is the InChIKey of 1-[4-(3-bromophenyl)sulfanyl-2-methylphenyl]butan-2-amine?
The InChIKey is NSWUGMCCFRTHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNS/c1-3-15(19)10-13-7-8-17(9-12(13)2)20-16-6-4-5-14(18)11-16/h4-9,11,15H,3,10,19H2,1-2H3.
What are the key properties of 1-[4-(3-bromophenyl)sulfanyl-2-methylphenyl]butan-2-amine?
1-[4-(3-bromophenyl)sulfanyl-2-methylphenyl]butan-2-amine has a molecular weight of 350.33 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-bromophenyl)sulfanyl-2-methylphenyl]butan-2-amine is sourced from PubChem (CID 63818846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).