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

C15H20BrNO2 — CID 120509710

IUPAC4-[(4-bromo-2-methylphenyl)methylamino]cyclohexane-1-carboxylic acid
SMILESCc1cc(Br)ccc1CNC1CCC(C(=O)O)CC1
InChIInChI=1S/C15H20BrNO2/c1-10-8-13(16)5-2-12(10)9-17-14-6-3-11(4-7-14)15(18)19/h2,5,8,11,14,17H,3-4,6-7,9H2,1H3,(H,18,19)
InChIKeyPMQGWCJVWHOLHG-UHFFFAOYSA-N
MW326.23 g/mol
LogP3.49
Rot. Bonds4

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

4-[(4-bromo-2-methylphenyl)methylamino]cyclohexane-1-carboxylic acid (PubChem CID 120509710) has the molecular formula C15H20BrNO2 and a molecular weight of 326.23 g/mol. Its IUPAC name is 4-[(4-bromo-2-methylphenyl)methylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(4-bromo-2-methylphenyl)methylamino]cyclohexane-1-carboxylic acid
PubChem CID120509710
Molecular FormulaC15H20BrNO2
Molecular Weight326.23 g/mol
Exact Mass325.07
IUPAC Name4-[(4-bromo-2-methylphenyl)methylamino]cyclohexane-1-carboxylic acid
SMILESCc1cc(Br)ccc1CNC1CCC(C(=O)O)CC1
InChIInChI=1S/C15H20BrNO2/c1-10-8-13(16)5-2-12(10)9-17-14-6-3-11(4-7-14)15(18)19/h2,5,8,11,14,17H,3-4,6-7,9H2,1H3,(H,18,19)
InChIKeyPMQGWCJVWHOLHG-UHFFFAOYSA-N
XLogP3.49
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(4-bromo-2-methylphenyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122001618
4-[[2-methyl-4-(trifluoromethyl)phenyl]methylamino]cyclohexane-1-carboxylic acid
CID 120509707
2-(4-bromo-2-methylphenyl)-N-cyclopropylacetamide
CID 166638837
4-[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]cyclohexane-1-carboxylic acid
CID 120509911
4-[(2-bromophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 60810049
N-[[4-(4-bromo-2-methylphenoxy)-2-methylphenyl]methyl]cyclopropanamine
CID 63552049
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
N-[[4-(5-bromo-2-methylphenoxy)-2-methylphenyl]methyl]cyclopropanamine
CID 107285110
ethyl 4-[(2,4-dimethylphenyl)methylamino]cyclohexane-1-carboxylate
CID 60934439
4-[(4-bromo-2-chlorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120674132
N-[[4-(3-bromophenoxy)-2-methylphenyl]methyl]cyclopropanamine
CID 63552745

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-2-methylphenyl)methylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(4-bromo-2-methylphenyl)methylamino]cyclohexane-1-carboxylic acid (CID 120509710) is 4-[(4-bromo-2-methylphenyl)methylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(4-bromo-2-methylphenyl)methylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(4-bromo-2-methylphenyl)methylamino]cyclohexane-1-carboxylic acid is Cc1cc(Br)ccc1CNC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[(4-bromo-2-methylphenyl)methylamino]cyclohexane-1-carboxylic acid?
The InChIKey is PMQGWCJVWHOLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO2/c1-10-8-13(16)5-2-12(10)9-17-14-6-3-11(4-7-14)15(18)19/h2,5,8,11,14,17H,3-4,6-7,9H2,1H3,(H,18,19).
What are the key properties of 4-[(4-bromo-2-methylphenyl)methylamino]cyclohexane-1-carboxylic acid?
4-[(4-bromo-2-methylphenyl)methylamino]cyclohexane-1-carboxylic acid has a molecular weight of 326.23 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-2-methylphenyl)methylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120509710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).