N-[[2-(4-bromophenyl)sulfanyl-6-chlorophenyl]methyl]propan-1-amine

C16H17BrClNS — CID 63807977

IUPACN-[[2-(4-bromophenyl)sulfanyl-6-chlorophenyl]methyl]propan-1-amine
SMILESCCCNCc1c(Cl)cccc1Sc1ccc(Br)cc1
InChIInChI=1S/C16H17BrClNS/c1-2-10-19-11-14-15(18)4-3-5-16(14)20-13-8-6-12(17)7-9-13/h3-9,19H,2,10-11H2,1H3
InChIKeyNMDDRMNEYJZRAT-UHFFFAOYSA-N
MW370.74 g/mol
LogP5.75
Rot. Bonds6

About N-[[2-(4-bromophenyl)sulfanyl-6-chlorophenyl]methyl]propan-1-amine

N-[[2-(4-bromophenyl)sulfanyl-6-chlorophenyl]methyl]propan-1-amine (PubChem CID 63807977) has the molecular formula C16H17BrClNS and a molecular weight of 370.74 g/mol. Its IUPAC name is N-[[2-(4-bromophenyl)sulfanyl-6-chlorophenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(4-bromophenyl)sulfanyl-6-chlorophenyl]methyl]propan-1-amine
PubChem CID63807977
Molecular FormulaC16H17BrClNS
Molecular Weight370.74 g/mol
Exact Mass369.00
IUPAC NameN-[[2-(4-bromophenyl)sulfanyl-6-chlorophenyl]methyl]propan-1-amine
SMILESCCCNCc1c(Cl)cccc1Sc1ccc(Br)cc1
InChIInChI=1S/C16H17BrClNS/c1-2-10-19-11-14-15(18)4-3-5-16(14)20-13-8-6-12(17)7-9-13/h3-9,19H,2,10-11H2,1H3
InChIKeyNMDDRMNEYJZRAT-UHFFFAOYSA-N
XLogP5.75
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[2-chloro-6-(2,5-dichlorophenyl)sulfanylphenyl]methyl]propan-1-amine
CID 63806289
N-[[4-(4-bromophenyl)sulfanyl-3-chlorophenyl]methyl]propan-1-amine
CID 81159092
N-[(2,6-dichlorophenyl)methyl]propan-1-amine;hydrochloride
CID 17290865
N-[[4-(4-bromophenyl)sulfanylphenyl]methyl]propan-1-amine
CID 63807273
3-[3-chloro-2-(propylaminomethyl)phenyl]sulfanylbutan-2-ol
CID 107772202
N-[[2-chloro-6-(4-methylpyrimidin-2-yl)sulfanylphenyl]methyl]propan-1-amine
CID 63808070
N-[[2-chloro-6-(3-chlorophenyl)sulfanylphenyl]methyl]ethanamine
CID 63807908
N-[[2-chloro-6-(2-methylsulfonylethylsulfanyl)phenyl]methyl]propan-1-amine
CID 63805872
N-[[4-(4-bromophenyl)sulfanyl-3-fluorophenyl]methyl]propan-1-amine
CID 63808159
N-[(2-chloro-6-morpholin-4-ylphenyl)methyl]propan-1-amine
CID 43280316
N-[[2-chloro-6-(4-methoxyphenyl)sulfanylphenyl]methyl]propan-2-amine
CID 63804574
N-[(2-chloro-6-pyrimidin-2-ylsulfanylphenyl)methyl]-2-methoxyethanamine
CID 63804632

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-bromophenyl)sulfanyl-6-chlorophenyl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(4-bromophenyl)sulfanyl-6-chlorophenyl]methyl]propan-1-amine (CID 63807977) is N-[[2-(4-bromophenyl)sulfanyl-6-chlorophenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(4-bromophenyl)sulfanyl-6-chlorophenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(4-bromophenyl)sulfanyl-6-chlorophenyl]methyl]propan-1-amine is CCCNCc1c(Cl)cccc1Sc1ccc(Br)cc1.
What is the InChIKey of N-[[2-(4-bromophenyl)sulfanyl-6-chlorophenyl]methyl]propan-1-amine?
The InChIKey is NMDDRMNEYJZRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrClNS/c1-2-10-19-11-14-15(18)4-3-5-16(14)20-13-8-6-12(17)7-9-13/h3-9,19H,2,10-11H2,1H3.
What are the key properties of N-[[2-(4-bromophenyl)sulfanyl-6-chlorophenyl]methyl]propan-1-amine?
N-[[2-(4-bromophenyl)sulfanyl-6-chlorophenyl]methyl]propan-1-amine has a molecular weight of 370.74 g/mol, XLogP of 5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-bromophenyl)sulfanyl-6-chlorophenyl]methyl]propan-1-amine is sourced from PubChem (CID 63807977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).