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

C14H18BrNO2 — CID 116938824

IUPAC4-[amino-(2-bromophenyl)methyl]cyclohexane-1-carboxylic acid
SMILESNC(c1ccccc1Br)C1CCC(C(=O)O)CC1
InChIInChI=1S/C14H18BrNO2/c15-12-4-2-1-3-11(12)13(16)9-5-7-10(8-6-9)14(17)18/h1-4,9-10,13H,5-8,16H2,(H,17,18)
InChIKeyVINVFFAHTKYYGP-UHFFFAOYSA-N
MW312.21 g/mol
LogP3.34
Rot. Bonds3

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

4-[amino-(2-bromophenyl)methyl]cyclohexane-1-carboxylic acid (PubChem CID 116938824) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is 4-[amino-(2-bromophenyl)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[amino-(2-bromophenyl)methyl]cyclohexane-1-carboxylic acid
PubChem CID116938824
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name4-[amino-(2-bromophenyl)methyl]cyclohexane-1-carboxylic acid
SMILESNC(c1ccccc1Br)C1CCC(C(=O)O)CC1
InChIInChI=1S/C14H18BrNO2/c15-12-4-2-1-3-11(12)13(16)9-5-7-10(8-6-9)14(17)18/h1-4,9-10,13H,5-8,16H2,(H,17,18)
InChIKeyVINVFFAHTKYYGP-UHFFFAOYSA-N
XLogP3.34
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[amino-(2-fluorophenyl)methyl]cyclohexane-1-carboxylic acid
CID 116938812
4-[amino-(2-methoxyphenyl)methyl]cyclohexane-1-carboxylic acid
CID 116938818
(R)-(2-bromophenyl)-cyclobutylmethanamine;hydrochloride
CID 171198060
4-[amino-(2-bromophenyl)methyl]-N-methylcyclohexan-1-amine
CID 116937274
1-[bis(2-bromophenyl)methyl]piperidine-4-carboxylic acid
CID 4285852
4-[1-(2-bromophenyl)ethylamino]cyclohexane-1-carboxylic acid
CID 65054573
4-[amino-(5-bromothiophen-2-yl)methyl]cyclohexane-1-carboxylic acid
CID 116938801
2-[(R)-amino(cyclopropyl)methyl]phenol;hydrochloride
CID 171200964
2-(2-bromophenyl)-2-cycloheptylacetic acid
CID 82929403
2-[(S)-amino(cyclopropyl)methyl]aniline
CID 130654214
1-[(2-bromophenyl)-(4-propan-2-ylphenyl)methyl]piperidine-4-carboxylic acid
CID 5138968
N-[1-(2-bromophenyl)ethyl]cyclopropanecarboxamide
CID 18111915

Frequently Asked Questions

What is the IUPAC name of 4-[amino-(2-bromophenyl)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[amino-(2-bromophenyl)methyl]cyclohexane-1-carboxylic acid (CID 116938824) is 4-[amino-(2-bromophenyl)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[amino-(2-bromophenyl)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[amino-(2-bromophenyl)methyl]cyclohexane-1-carboxylic acid is NC(c1ccccc1Br)C1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[amino-(2-bromophenyl)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is VINVFFAHTKYYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c15-12-4-2-1-3-11(12)13(16)9-5-7-10(8-6-9)14(17)18/h1-4,9-10,13H,5-8,16H2,(H,17,18).
What are the key properties of 4-[amino-(2-bromophenyl)methyl]cyclohexane-1-carboxylic acid?
4-[amino-(2-bromophenyl)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 312.21 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[amino-(2-bromophenyl)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 116938824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).