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

C17H20BrNS — CID 63819825

IUPAC1-[4-(4-bromophenyl)sulfanyl-2-methylphenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(Sc2ccc(Br)cc2)cc1C
InChIInChI=1S/C17H20BrNS/c1-3-15(19)11-13-4-7-17(10-12(13)2)20-16-8-5-14(18)6-9-16/h4-10,15H,3,11,19H2,1-2H3
InChIKeyRFZFCQJLUYNXJS-UHFFFAOYSA-N
MW350.33 g/mol
LogP5.19
Rot. Bonds5

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

1-[4-(4-bromophenyl)sulfanyl-2-methylphenyl]butan-2-amine (PubChem CID 63819825) has the molecular formula C17H20BrNS and a molecular weight of 350.33 g/mol. Its IUPAC name is 1-[4-(4-bromophenyl)sulfanyl-2-methylphenyl]butan-2-amine.

Molecular Properties

Compound Name1-[4-(4-bromophenyl)sulfanyl-2-methylphenyl]butan-2-amine
PubChem CID63819825
Molecular FormulaC17H20BrNS
Molecular Weight350.33 g/mol
Exact Mass349.05
IUPAC Name1-[4-(4-bromophenyl)sulfanyl-2-methylphenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(Sc2ccc(Br)cc2)cc1C
InChIInChI=1S/C17H20BrNS/c1-3-15(19)11-13-4-7-17(10-12(13)2)20-16-8-5-14(18)6-9-16/h4-10,15H,3,11,19H2,1-2H3
InChIKeyRFZFCQJLUYNXJS-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-(3-bromophenyl)sulfanyl-2-methylphenyl]butan-2-amine
CID 63818846
1-[4-(4-bromophenyl)sulfanyl-2-methylphenyl]propan-2-amine
CID 55238926
1-[2-(4-bromophenyl)sulfanyl-4-chlorophenyl]butan-2-amine
CID 114866171
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-[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-[6-(4-bromophenyl)sulfanyl-3-pyridinyl]butan-2-amine
CID 80650885
4-(4-bromophenyl)sulfanyl-2-ethylaniline
CID 91877338
2-bromo-4-(4-bromophenyl)sulfanyl-1-ethylbenzene
CID 91877676
2-(2-aminobutyl)-5-bromo-N,N-diethylaniline
CID 63787244

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromophenyl)sulfanyl-2-methylphenyl]butan-2-amine?
The IUPAC name of 1-[4-(4-bromophenyl)sulfanyl-2-methylphenyl]butan-2-amine (CID 63819825) is 1-[4-(4-bromophenyl)sulfanyl-2-methylphenyl]butan-2-amine.
What is the SMILES notation for 1-[4-(4-bromophenyl)sulfanyl-2-methylphenyl]butan-2-amine?
The canonical SMILES for 1-[4-(4-bromophenyl)sulfanyl-2-methylphenyl]butan-2-amine is CCC(N)Cc1ccc(Sc2ccc(Br)cc2)cc1C.
What is the InChIKey of 1-[4-(4-bromophenyl)sulfanyl-2-methylphenyl]butan-2-amine?
The InChIKey is RFZFCQJLUYNXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNS/c1-3-15(19)11-13-4-7-17(10-12(13)2)20-16-8-5-14(18)6-9-16/h4-10,15H,3,11,19H2,1-2H3.
What are the key properties of 1-[4-(4-bromophenyl)sulfanyl-2-methylphenyl]butan-2-amine?
1-[4-(4-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-(4-bromophenyl)sulfanyl-2-methylphenyl]butan-2-amine is sourced from PubChem (CID 63819825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).