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

C16H18BrNS — CID 55238926

IUPAC1-[4-(4-bromophenyl)sulfanyl-2-methylphenyl]propan-2-amine
SMILESCc1cc(Sc2ccc(Br)cc2)ccc1CC(C)N
InChIInChI=1S/C16H18BrNS/c1-11-9-16(6-3-13(11)10-12(2)18)19-15-7-4-14(17)5-8-15/h3-9,12H,10,18H2,1-2H3
InChIKeyQQLHSPKCUJYPLJ-UHFFFAOYSA-N
MW336.30 g/mol
LogP4.80
Rot. Bonds4

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

1-[4-(4-bromophenyl)sulfanyl-2-methylphenyl]propan-2-amine (PubChem CID 55238926) has the molecular formula C16H18BrNS and a molecular weight of 336.30 g/mol. Its IUPAC name is 1-[4-(4-bromophenyl)sulfanyl-2-methylphenyl]propan-2-amine.

Molecular Properties

Compound Name1-[4-(4-bromophenyl)sulfanyl-2-methylphenyl]propan-2-amine
PubChem CID55238926
Molecular FormulaC16H18BrNS
Molecular Weight336.30 g/mol
Exact Mass335.03
IUPAC Name1-[4-(4-bromophenyl)sulfanyl-2-methylphenyl]propan-2-amine
SMILESCc1cc(Sc2ccc(Br)cc2)ccc1CC(C)N
InChIInChI=1S/C16H18BrNS/c1-11-9-16(6-3-13(11)10-12(2)18)19-15-7-4-14(17)5-8-15/h3-9,12H,10,18H2,1-2H3
InChIKeyQQLHSPKCUJYPLJ-UHFFFAOYSA-N
XLogP4.80
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.30
LogP ≤ 54.80
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-[2-methyl-4-(5-methylpyrimidin-2-yl)sulfanylphenyl]propan-2-amine
CID 55259629
1-[2-methyl-4-(1-methylpyrazol-4-yl)sulfanylphenyl]propan-2-amine
CID 63818212
1-[4-(3-bromophenyl)sulfanyl-2-methylphenyl]butan-2-amine
CID 63818846
1-(2,4-dimethylphenyl)propan-2-amine
CID 541870
3-[4-(2-aminopropyl)-3-methylphenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 63818493
1-[4-(1,3-benzoxazol-2-ylsulfanyl)-2-methylphenyl]propan-2-amine
CID 63818440
1-[2-methyl-4-[(3-methylphenyl)methylsulfanyl]phenyl]propan-2-amine
CID 63819534
2-bromo-4-(4-bromophenyl)sulfanyl-1-ethylbenzene
CID 91877676
1,2-bis[(4-bromophenyl)sulfanyl]-4,5-dimethylbenzene
CID 58715679
1-(2,5-dibromophenyl)propan-2-amine
CID 84739331
4-(2-aminopropyl)-N,3-dimethylaniline
CID 10035180

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromophenyl)sulfanyl-2-methylphenyl]propan-2-amine?
The IUPAC name of 1-[4-(4-bromophenyl)sulfanyl-2-methylphenyl]propan-2-amine (CID 55238926) is 1-[4-(4-bromophenyl)sulfanyl-2-methylphenyl]propan-2-amine.
What is the SMILES notation for 1-[4-(4-bromophenyl)sulfanyl-2-methylphenyl]propan-2-amine?
The canonical SMILES for 1-[4-(4-bromophenyl)sulfanyl-2-methylphenyl]propan-2-amine is Cc1cc(Sc2ccc(Br)cc2)ccc1CC(C)N.
What is the InChIKey of 1-[4-(4-bromophenyl)sulfanyl-2-methylphenyl]propan-2-amine?
The InChIKey is QQLHSPKCUJYPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNS/c1-11-9-16(6-3-13(11)10-12(2)18)19-15-7-4-14(17)5-8-15/h3-9,12H,10,18H2,1-2H3.
What are the key properties of 1-[4-(4-bromophenyl)sulfanyl-2-methylphenyl]propan-2-amine?
1-[4-(4-bromophenyl)sulfanyl-2-methylphenyl]propan-2-amine has a molecular weight of 336.30 g/mol, XLogP of 4.80, 4 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]propan-2-amine is sourced from PubChem (CID 55238926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).