1-(3-bromo-4-chlorophenyl)-N-methyl-1-(3-methylsulfonylcyclohexyl)methanamine

C15H21BrClNO2S — CID 115567130

IUPAC1-(3-bromo-4-chlorophenyl)-N-methyl-1-(3-methylsulfonylcyclohexyl)methanamine
SMILESCNC(c1ccc(Cl)c(Br)c1)C1CCCC(S(C)(=O)=O)C1
InChIInChI=1S/C15H21BrClNO2S/c1-18-15(11-6-7-14(17)13(16)9-11)10-4-3-5-12(8-10)21(2,19)20/h6-7,9-10,12,15,18H,3-5,8H2,1-2H3
InChIKeyPJFAMLIJGQQQLH-UHFFFAOYSA-N
MW394.76 g/mol
LogP3.97
Rot. Bonds4

About 1-(3-bromo-4-chlorophenyl)-N-methyl-1-(3-methylsulfonylcyclohexyl)methanamine

1-(3-bromo-4-chlorophenyl)-N-methyl-1-(3-methylsulfonylcyclohexyl)methanamine (PubChem CID 115567130) has the molecular formula C15H21BrClNO2S and a molecular weight of 394.76 g/mol. Its IUPAC name is 1-(3-bromo-4-chlorophenyl)-N-methyl-1-(3-methylsulfonylcyclohexyl)methanamine.

Molecular Properties

Compound Name1-(3-bromo-4-chlorophenyl)-N-methyl-1-(3-methylsulfonylcyclohexyl)methanamine
PubChem CID115567130
Molecular FormulaC15H21BrClNO2S
Molecular Weight394.76 g/mol
Exact Mass393.02
IUPAC Name1-(3-bromo-4-chlorophenyl)-N-methyl-1-(3-methylsulfonylcyclohexyl)methanamine
SMILESCNC(c1ccc(Cl)c(Br)c1)C1CCCC(S(C)(=O)=O)C1
InChIInChI=1S/C15H21BrClNO2S/c1-18-15(11-6-7-14(17)13(16)9-11)10-4-3-5-12(8-10)21(2,19)20/h6-7,9-10,12,15,18H,3-5,8H2,1-2H3
InChIKeyPJFAMLIJGQQQLH-UHFFFAOYSA-N
XLogP3.97
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.76
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromo-3-methylphenyl)-N-methyl-1-(3-methylsulfonylcyclohexyl)methanamine
CID 105014289
1-(3-chloro-4-methylphenyl)-N-methyl-1-(3-methylsulfonylcyclohexyl)methanamine
CID 105014378
1-(3-bromo-4-chlorophenyl)-1-cyclohexyl-N-methylmethanamine
CID 113337112
1-(3-bromo-4-chlorophenyl)-1-cyclopropyl-N-methylmethanamine
CID 115567170
N-methyl-1-(5-methylfuran-3-yl)-1-(3-methylsulfonylcyclohexyl)methanamine
CID 105014136
1-(2-bromo-5-fluorophenyl)-N-methyl-1-(3-methylsulfonylcyclohexyl)methanamine
CID 105014165
1-(5-chlorofuran-2-yl)-N-methyl-1-(3-methylsulfonylcyclohexyl)methanamine
CID 106692658
N-[(3-bromo-4-chlorophenyl)-(3-ethylcyclohexyl)methyl]ethanamine
CID 115567623
1-(3-bromo-4-chlorophenyl)-1-(2-ethylcyclohexyl)-N-methylmethanamine
CID 115567141
1-(2,5-dimethylfuran-3-yl)-N-methyl-1-(3-methylsulfonylcyclohexyl)methanamine
CID 105014197
[(2-chloro-4-methylphenyl)-(3-methylsulfonylcyclohexyl)methyl]hydrazine
CID 106860095
[(4-fluorophenyl)-(3-methylsulfonylcyclohexyl)methyl]hydrazine
CID 105192762

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-chlorophenyl)-N-methyl-1-(3-methylsulfonylcyclohexyl)methanamine?
The IUPAC name of 1-(3-bromo-4-chlorophenyl)-N-methyl-1-(3-methylsulfonylcyclohexyl)methanamine (CID 115567130) is 1-(3-bromo-4-chlorophenyl)-N-methyl-1-(3-methylsulfonylcyclohexyl)methanamine.
What is the SMILES notation for 1-(3-bromo-4-chlorophenyl)-N-methyl-1-(3-methylsulfonylcyclohexyl)methanamine?
The canonical SMILES for 1-(3-bromo-4-chlorophenyl)-N-methyl-1-(3-methylsulfonylcyclohexyl)methanamine is CNC(c1ccc(Cl)c(Br)c1)C1CCCC(S(C)(=O)=O)C1.
What is the InChIKey of 1-(3-bromo-4-chlorophenyl)-N-methyl-1-(3-methylsulfonylcyclohexyl)methanamine?
The InChIKey is PJFAMLIJGQQQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrClNO2S/c1-18-15(11-6-7-14(17)13(16)9-11)10-4-3-5-12(8-10)21(2,19)20/h6-7,9-10,12,15,18H,3-5,8H2,1-2H3.
What are the key properties of 1-(3-bromo-4-chlorophenyl)-N-methyl-1-(3-methylsulfonylcyclohexyl)methanamine?
1-(3-bromo-4-chlorophenyl)-N-methyl-1-(3-methylsulfonylcyclohexyl)methanamine has a molecular weight of 394.76 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-chlorophenyl)-N-methyl-1-(3-methylsulfonylcyclohexyl)methanamine is sourced from PubChem (CID 115567130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).