(3-methylcyclohexyl) 2-amino-3-bromobenzoate

C14H18BrNO2 — CID 55225158

IUPAC(3-methylcyclohexyl) 2-amino-3-bromobenzoate
SMILESCC1CCCC(OC(=O)c2cccc(Br)c2N)C1
InChIInChI=1S/C14H18BrNO2/c1-9-4-2-5-10(8-9)18-14(17)11-6-3-7-12(15)13(11)16/h3,6-7,9-10H,2,4-5,8,16H2,1H3
InChIKeyFXXDDOPRPLYYQL-UHFFFAOYSA-N
MW312.21 g/mol
LogP3.77
Rot. Bonds2

About (3-methylcyclohexyl) 2-amino-3-bromobenzoate

(3-methylcyclohexyl) 2-amino-3-bromobenzoate (PubChem CID 55225158) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is (3-methylcyclohexyl) 2-amino-3-bromobenzoate.

Molecular Properties

Compound Name(3-methylcyclohexyl) 2-amino-3-bromobenzoate
PubChem CID55225158
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name(3-methylcyclohexyl) 2-amino-3-bromobenzoate
SMILESCC1CCCC(OC(=O)c2cccc(Br)c2N)C1
InChIInChI=1S/C14H18BrNO2/c1-9-4-2-5-10(8-9)18-14(17)11-6-3-7-12(15)13(11)16/h3,6-7,9-10H,2,4-5,8,16H2,1H3
InChIKeyFXXDDOPRPLYYQL-UHFFFAOYSA-N
XLogP3.77
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

cyclobutyl 2-amino-3-bromobenzoate
CID 63113137
(3-methylcyclohexyl) 3-amino-5-bromo-2-methylbenzoate
CID 107873883
(3-methylcyclohexyl) 2,3-diamino-5-methylbenzoate
CID 81444238
(2-ethylcyclohexyl) 2-amino-3-bromobenzoate
CID 63539694
(3-methylcyclohexyl) 2-nitrobenzoate
CID 78830062
2-amino-3-(3-methylcyclohexyl)oxybenzamide
CID 115547097
(3-methylcyclohexyl) 2-methylfuran-3-carboxylate
CID 78840311
(3-methylcyclohexyl) 5-amino-2-fluoro-3-methylbenzoate
CID 103297829
methyl 3-amino-2-(3-methylcyclohexyl)oxybenzoate
CID 112579722
(3-methylcyclohexyl) 2,4,5-trimethoxybenzoate
CID 78770626
(3,3,5-trimethylcyclohexyl) 2-amino-3-methylbenzoate
CID 63446798
ethyl 2-amino-3-[(3-methylcyclohexyl)amino]benzoate
CID 115544799

Frequently Asked Questions

What is the IUPAC name of (3-methylcyclohexyl) 2-amino-3-bromobenzoate?
The IUPAC name of (3-methylcyclohexyl) 2-amino-3-bromobenzoate (CID 55225158) is (3-methylcyclohexyl) 2-amino-3-bromobenzoate.
What is the SMILES notation for (3-methylcyclohexyl) 2-amino-3-bromobenzoate?
The canonical SMILES for (3-methylcyclohexyl) 2-amino-3-bromobenzoate is CC1CCCC(OC(=O)c2cccc(Br)c2N)C1.
What is the InChIKey of (3-methylcyclohexyl) 2-amino-3-bromobenzoate?
The InChIKey is FXXDDOPRPLYYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-9-4-2-5-10(8-9)18-14(17)11-6-3-7-12(15)13(11)16/h3,6-7,9-10H,2,4-5,8,16H2,1H3.
What are the key properties of (3-methylcyclohexyl) 2-amino-3-bromobenzoate?
(3-methylcyclohexyl) 2-amino-3-bromobenzoate has a molecular weight of 312.21 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylcyclohexyl) 2-amino-3-bromobenzoate is sourced from PubChem (CID 55225158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).