N-[[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]methyl]propan-2-amine

C16H17BrClNS — CID 81160503

IUPACN-[[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(Sc2ccccc2Br)c(Cl)c1
InChIInChI=1S/C16H17BrClNS/c1-11(2)19-10-12-7-8-16(14(18)9-12)20-15-6-4-3-5-13(15)17/h3-9,11,19H,10H2,1-2H3
InChIKeyDODCKUFNQXSNIC-UHFFFAOYSA-N
MW370.74 g/mol
LogP5.75
Rot. Bonds5

About N-[[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]methyl]propan-2-amine

N-[[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]methyl]propan-2-amine (PubChem CID 81160503) has the molecular formula C16H17BrClNS and a molecular weight of 370.74 g/mol. Its IUPAC name is N-[[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]methyl]propan-2-amine
PubChem CID81160503
Molecular FormulaC16H17BrClNS
Molecular Weight370.74 g/mol
Exact Mass369.00
IUPAC NameN-[[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(Sc2ccccc2Br)c(Cl)c1
InChIInChI=1S/C16H17BrClNS/c1-11(2)19-10-12-7-8-16(14(18)9-12)20-15-6-4-3-5-13(15)17/h3-9,11,19H,10H2,1-2H3
InChIKeyDODCKUFNQXSNIC-UHFFFAOYSA-N
XLogP5.75
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.74
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[3-chloro-4-(5-methylpyrimidin-2-yl)sulfanylphenyl]methyl]propan-2-amine
CID 81160313
N-[[3-chloro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]methyl]propan-2-amine
CID 81160106
N-[[3-chloro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]propan-2-amine
CID 81160093
N-[[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]propan-2-amine
CID 81159845
N-[[3-chloro-4-(1-methylpyrazol-4-yl)sulfanylphenyl]methyl]propan-2-amine
CID 81159409
N-[[3-chloro-4-(2-methylsulfanylphenoxy)phenyl]methyl]propan-2-amine
CID 81151004
N-[[4-(2-bromophenyl)-3-methylphenyl]methyl]propan-2-amine
CID 115503587
N-[[3-(2-bromophenyl)-4-methylphenyl]methyl]propan-2-amine
CID 105409340
N-[[4-(2-bromophenyl)sulfanyl-2-methylphenyl]methyl]propan-2-amine
CID 63807646
N-[[3-chloro-4-(2-fluorophenyl)sulfanylphenyl]methyl]ethanamine
CID 81159843
(1R)-N-[(3-bromo-4-chlorophenyl)methyl]-1-(2-bromophenyl)ethanamine
CID 83230762
N-[[3-chloro-4-(2-methylsulfonylethylsulfanyl)phenyl]methyl]propan-2-amine
CID 81160678

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]methyl]propan-2-amine?
The IUPAC name of N-[[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]methyl]propan-2-amine (CID 81160503) is N-[[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]methyl]propan-2-amine is CC(C)NCc1ccc(Sc2ccccc2Br)c(Cl)c1.
What is the InChIKey of N-[[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]methyl]propan-2-amine?
The InChIKey is DODCKUFNQXSNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrClNS/c1-11(2)19-10-12-7-8-16(14(18)9-12)20-15-6-4-3-5-13(15)17/h3-9,11,19H,10H2,1-2H3.
What are the key properties of N-[[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]methyl]propan-2-amine?
N-[[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]methyl]propan-2-amine has a molecular weight of 370.74 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]methyl]propan-2-amine is sourced from PubChem (CID 81160503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).