4-[(2-bromophenyl)methylamino]cyclohexane-1-carboxylic acid

C14H18BrNO2 — CID 60810049

IUPAC4-[(2-bromophenyl)methylamino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NCc2ccccc2Br)CC1
InChIInChI=1S/C14H18BrNO2/c15-13-4-2-1-3-11(13)9-16-12-7-5-10(6-8-12)14(17)18/h1-4,10,12,16H,5-9H2,(H,17,18)
InChIKeyZYTVUJARSRWSLN-UHFFFAOYSA-N
MW312.21 g/mol
LogP3.18
Rot. Bonds4

About 4-[(2-bromophenyl)methylamino]cyclohexane-1-carboxylic acid

4-[(2-bromophenyl)methylamino]cyclohexane-1-carboxylic acid (PubChem CID 60810049) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is 4-[(2-bromophenyl)methylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2-bromophenyl)methylamino]cyclohexane-1-carboxylic acid
PubChem CID60810049
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name4-[(2-bromophenyl)methylamino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NCc2ccccc2Br)CC1
InChIInChI=1S/C14H18BrNO2/c15-13-4-2-1-3-11(13)9-16-12-7-5-10(6-8-12)14(17)18/h1-4,10,12,16H,5-9H2,(H,17,18)
InChIKeyZYTVUJARSRWSLN-UHFFFAOYSA-N
XLogP3.18
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(2-bromo-5-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 60810202
4-[(2-cyclobutyloxyphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 122031371
4-[(2-bromo-4,5-difluorophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 122034213
4-[(3-chloro-2-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 114489051
4-[(2-ethoxyphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 60809553
4-[(2-cyclopentyloxyphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 120509881
4-[(4-bromo-2-methylphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 120509710
4-[(2-chloro-6-ethylphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 120509713
4-[[2-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methylamino]cyclohexane-1-carboxylic acid
CID 122030403
4-[(2-butoxyphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 120509937
4-[[(2-bromophenyl)methyl-ethylcarbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122024060
4-[1-(2-bromophenyl)propan-2-ylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122006512

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromophenyl)methylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(2-bromophenyl)methylamino]cyclohexane-1-carboxylic acid (CID 60810049) is 4-[(2-bromophenyl)methylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(2-bromophenyl)methylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(2-bromophenyl)methylamino]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(NCc2ccccc2Br)CC1.
What is the InChIKey of 4-[(2-bromophenyl)methylamino]cyclohexane-1-carboxylic acid?
The InChIKey is ZYTVUJARSRWSLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c15-13-4-2-1-3-11(13)9-16-12-7-5-10(6-8-12)14(17)18/h1-4,10,12,16H,5-9H2,(H,17,18).
What are the key properties of 4-[(2-bromophenyl)methylamino]cyclohexane-1-carboxylic acid?
4-[(2-bromophenyl)methylamino]cyclohexane-1-carboxylic acid has a molecular weight of 312.21 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromophenyl)methylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 60810049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).