2-[[(2-bromo-5-chlorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid

C15H19BrClNO2 — CID 66156894

IUPAC2-[[(2-bromo-5-chlorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1CNCc1cc(Cl)ccc1Br
InChIInChI=1S/C15H19BrClNO2/c16-14-6-5-12(17)7-11(14)9-18-8-10-3-1-2-4-13(10)15(19)20/h5-7,10,13,18H,1-4,8-9H2,(H,19,20)
InChIKeyZNXJKOIQDPATJG-UHFFFAOYSA-N
MW360.68 g/mol
LogP4.08
Rot. Bonds5

About 2-[[(2-bromo-5-chlorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid

2-[[(2-bromo-5-chlorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 66156894) has the molecular formula C15H19BrClNO2 and a molecular weight of 360.68 g/mol. Its IUPAC name is 2-[[(2-bromo-5-chlorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[(2-bromo-5-chlorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
PubChem CID66156894
Molecular FormulaC15H19BrClNO2
Molecular Weight360.68 g/mol
Exact Mass359.03
IUPAC Name2-[[(2-bromo-5-chlorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1CNCc1cc(Cl)ccc1Br
InChIInChI=1S/C15H19BrClNO2/c16-14-6-5-12(17)7-11(14)9-18-8-10-3-1-2-4-13(10)15(19)20/h5-7,10,13,18H,1-4,8-9H2,(H,19,20)
InChIKeyZNXJKOIQDPATJG-UHFFFAOYSA-N
XLogP4.08
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.68
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2-bromo-5-chlorophenyl)methyl]-1-(2-methylcyclopentyl)methanamine
CID 107416853
2-[[(2-chloro-5-fluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 102616862
3-[(2-bromo-5-chlorophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 66155503
trans-(1S,2R)-2-[[2-(2-bromo-4-chlorophenoxy)propanoylamino]methyl]cyclohexane-1-carboxylic acid
CID 108755861
N-[(2-bromo-5-chlorophenyl)methyl]cyclopentanamine
CID 66158673
2-[(2-bromo-5-chlorophenyl)methylamino]-1-cyclopropylethanol
CID 66159586
4-chloro-2-[[(2-hydroxycyclohexyl)methylamino]methyl]phenol
CID 64928657
N-[(2-bromo-5-chlorophenyl)methyl]-1-(2-ethyloxolan-3-yl)methanamine
CID 114105088
2-[[(4-bromo-3-chlorobenzoyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 81290637
1-(2-chlorocyclohexyl)-N-[(2,5-dichlorophenyl)methyl]methanamine
CID 65318503
2-[(2-bromo-5-chlorobenzoyl)amino]cyclohexane-1-carboxylic acid
CID 103925625
N-[(2-bromo-5-chlorophenyl)methyl]-2-cyclopentyloxyethanamine
CID 66161355

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-bromo-5-chlorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[[(2-bromo-5-chlorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid (CID 66156894) is 2-[[(2-bromo-5-chlorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[[(2-bromo-5-chlorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[[(2-bromo-5-chlorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCCCC1CNCc1cc(Cl)ccc1Br.
What is the InChIKey of 2-[[(2-bromo-5-chlorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is ZNXJKOIQDPATJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrClNO2/c16-14-6-5-12(17)7-11(14)9-18-8-10-3-1-2-4-13(10)15(19)20/h5-7,10,13,18H,1-4,8-9H2,(H,19,20).
What are the key properties of 2-[[(2-bromo-5-chlorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid?
2-[[(2-bromo-5-chlorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 360.68 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-bromo-5-chlorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 66156894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).