3-[(2-bromo-5-chlorophenyl)methylamino]cyclohexane-1-carboxylic acid

C14H17BrClNO2 — CID 66155503

IUPAC3-[(2-bromo-5-chlorophenyl)methylamino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(NCc2cc(Cl)ccc2Br)C1
InChIInChI=1S/C14H17BrClNO2/c15-13-5-4-11(16)6-10(13)8-17-12-3-1-2-9(7-12)14(18)19/h4-6,9,12,17H,1-3,7-8H2,(H,18,19)
InChIKeyUYISRGIUIVDWPF-UHFFFAOYSA-N
MW346.65 g/mol
LogP3.84
Rot. Bonds4

About 3-[(2-bromo-5-chlorophenyl)methylamino]cyclohexane-1-carboxylic acid

3-[(2-bromo-5-chlorophenyl)methylamino]cyclohexane-1-carboxylic acid (PubChem CID 66155503) has the molecular formula C14H17BrClNO2 and a molecular weight of 346.65 g/mol. Its IUPAC name is 3-[(2-bromo-5-chlorophenyl)methylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(2-bromo-5-chlorophenyl)methylamino]cyclohexane-1-carboxylic acid
PubChem CID66155503
Molecular FormulaC14H17BrClNO2
Molecular Weight346.65 g/mol
Exact Mass345.01
IUPAC Name3-[(2-bromo-5-chlorophenyl)methylamino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(NCc2cc(Cl)ccc2Br)C1
InChIInChI=1S/C14H17BrClNO2/c15-13-5-4-11(16)6-10(13)8-17-12-3-1-2-9(7-12)14(18)19/h4-6,9,12,17H,1-3,7-8H2,(H,18,19)
InChIKeyUYISRGIUIVDWPF-UHFFFAOYSA-N
XLogP3.84
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.65
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2-bromo-5-chlorophenyl)methyl]-3-methylcyclohexan-1-amine
CID 66160263
N-[(2-bromo-5-chlorophenyl)methyl]cyclopentanamine
CID 66158673
3-[(4-bromo-3-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 81441131
3-[(3-chloro-4-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 81157197
cis-(1R,3S)-3-[(2-bromo-3-hydroxyphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 167902405
3-[(2-bromo-5-fluorophenyl)methylamino]cyclohexane-1-carboxamide
CID 71967391
2-[[(2-bromo-5-chlorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 66156894
N-[(2-bromo-5-chlorophenyl)methyl]oxan-3-amine
CID 66161345
3-[(4-carbamoyl-2-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 63043343
3-[(2-chloro-6-hydroxyphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 113277184
4-[(2-bromo-5-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 60810202
4-[(2-bromo-4,5-difluorophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 122034213

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-5-chlorophenyl)methylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[(2-bromo-5-chlorophenyl)methylamino]cyclohexane-1-carboxylic acid (CID 66155503) is 3-[(2-bromo-5-chlorophenyl)methylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[(2-bromo-5-chlorophenyl)methylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[(2-bromo-5-chlorophenyl)methylamino]cyclohexane-1-carboxylic acid is O=C(O)C1CCCC(NCc2cc(Cl)ccc2Br)C1.
What is the InChIKey of 3-[(2-bromo-5-chlorophenyl)methylamino]cyclohexane-1-carboxylic acid?
The InChIKey is UYISRGIUIVDWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClNO2/c15-13-5-4-11(16)6-10(13)8-17-12-3-1-2-9(7-12)14(18)19/h4-6,9,12,17H,1-3,7-8H2,(H,18,19).
What are the key properties of 3-[(2-bromo-5-chlorophenyl)methylamino]cyclohexane-1-carboxylic acid?
3-[(2-bromo-5-chlorophenyl)methylamino]cyclohexane-1-carboxylic acid has a molecular weight of 346.65 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-5-chlorophenyl)methylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 66155503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).