(4-bromo-2-methoxyphenyl)-(3-methylsulfonylcyclohexyl)methanamine

C15H22BrNO3S — CID 105014385

IUPAC(4-bromo-2-methoxyphenyl)-(3-methylsulfonylcyclohexyl)methanamine
SMILESCOc1cc(Br)ccc1C(N)C1CCCC(S(C)(=O)=O)C1
InChIInChI=1S/C15H22BrNO3S/c1-20-14-9-11(16)6-7-13(14)15(17)10-4-3-5-12(8-10)21(2,18)19/h6-7,9-10,12,15H,3-5,8,17H2,1-2H3
InChIKeyJXMKPNBOTYWTDW-UHFFFAOYSA-N
MW376.32 g/mol
LogP3.06
Rot. Bonds4

About (4-bromo-2-methoxyphenyl)-(3-methylsulfonylcyclohexyl)methanamine

(4-bromo-2-methoxyphenyl)-(3-methylsulfonylcyclohexyl)methanamine (PubChem CID 105014385) has the molecular formula C15H22BrNO3S and a molecular weight of 376.32 g/mol. Its IUPAC name is (4-bromo-2-methoxyphenyl)-(3-methylsulfonylcyclohexyl)methanamine.

Molecular Properties

Compound Name(4-bromo-2-methoxyphenyl)-(3-methylsulfonylcyclohexyl)methanamine
PubChem CID105014385
Molecular FormulaC15H22BrNO3S
Molecular Weight376.32 g/mol
Exact Mass375.05
IUPAC Name(4-bromo-2-methoxyphenyl)-(3-methylsulfonylcyclohexyl)methanamine
SMILESCOc1cc(Br)ccc1C(N)C1CCCC(S(C)(=O)=O)C1
InChIInChI=1S/C15H22BrNO3S/c1-20-14-9-11(16)6-7-13(14)15(17)10-4-3-5-12(8-10)21(2,18)19/h6-7,9-10,12,15H,3-5,8,17H2,1-2H3
InChIKeyJXMKPNBOTYWTDW-UHFFFAOYSA-N
XLogP3.06
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.32
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-1-[4-bromo-2-(3-methylsulfonylcyclohexyl)oxyphenyl]ethanamine
CID 102946952
(3,5-dibromophenyl)-(3-methylsulfonylcyclohexyl)methanamine
CID 107976498
(4-bromo-2-methylphenyl)-(3-methylsulfonylcyclohexyl)methanol
CID 115822026
(2-bromo-3-methylphenyl)-(3-methylsulfonylcyclohexyl)methanamine
CID 107985228
(2-amino-5-bromophenyl)-(3-methylsulfonylcyclohexyl)methanol
CID 82703710
(2-bromo-3-fluorophenyl)-(3-methylsulfonylcyclohexyl)methanamine
CID 105014355
(2-methylfuran-3-yl)-(3-methylsulfonylcyclohexyl)methanamine
CID 104789652
(6-methoxypyrimidin-4-yl)-(3-methylsulfonylcyclohexyl)methanamine
CID 102950649
[(5-bromo-2-fluorophenyl)-(3-methylsulfonylcyclohexyl)methyl]hydrazine
CID 105280693
(5-bromo-4-methylthiophen-2-yl)-(3-methylsulfonylcyclohexyl)methanamine
CID 105014349
(2-bromo-4-fluorophenyl)-(3-methylsulfonylcyclohexyl)methanol
CID 115822082
2-[(R)-amino(cyclobutyl)methyl]-5-bromophenol
CID 130901915

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-methoxyphenyl)-(3-methylsulfonylcyclohexyl)methanamine?
The IUPAC name of (4-bromo-2-methoxyphenyl)-(3-methylsulfonylcyclohexyl)methanamine (CID 105014385) is (4-bromo-2-methoxyphenyl)-(3-methylsulfonylcyclohexyl)methanamine.
What is the SMILES notation for (4-bromo-2-methoxyphenyl)-(3-methylsulfonylcyclohexyl)methanamine?
The canonical SMILES for (4-bromo-2-methoxyphenyl)-(3-methylsulfonylcyclohexyl)methanamine is COc1cc(Br)ccc1C(N)C1CCCC(S(C)(=O)=O)C1.
What is the InChIKey of (4-bromo-2-methoxyphenyl)-(3-methylsulfonylcyclohexyl)methanamine?
The InChIKey is JXMKPNBOTYWTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO3S/c1-20-14-9-11(16)6-7-13(14)15(17)10-4-3-5-12(8-10)21(2,18)19/h6-7,9-10,12,15H,3-5,8,17H2,1-2H3.
What are the key properties of (4-bromo-2-methoxyphenyl)-(3-methylsulfonylcyclohexyl)methanamine?
(4-bromo-2-methoxyphenyl)-(3-methylsulfonylcyclohexyl)methanamine has a molecular weight of 376.32 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-methoxyphenyl)-(3-methylsulfonylcyclohexyl)methanamine is sourced from PubChem (CID 105014385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).