(2-ethylcyclohexyl) 2-amino-3-bromobenzoate

C15H20BrNO2 — CID 63539694

IUPAC(2-ethylcyclohexyl) 2-amino-3-bromobenzoate
SMILESCCC1CCCCC1OC(=O)c1cccc(Br)c1N
InChIInChI=1S/C15H20BrNO2/c1-2-10-6-3-4-9-13(10)19-15(18)11-7-5-8-12(16)14(11)17/h5,7-8,10,13H,2-4,6,9,17H2,1H3
InChIKeyJVUISAPOABDSEY-UHFFFAOYSA-N
MW326.23 g/mol
LogP4.16
Rot. Bonds3

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

(2-ethylcyclohexyl) 2-amino-3-bromobenzoate (PubChem CID 63539694) has the molecular formula C15H20BrNO2 and a molecular weight of 326.23 g/mol. Its IUPAC name is (2-ethylcyclohexyl) 2-amino-3-bromobenzoate.

Molecular Properties

Compound Name(2-ethylcyclohexyl) 2-amino-3-bromobenzoate
PubChem CID63539694
Molecular FormulaC15H20BrNO2
Molecular Weight326.23 g/mol
Exact Mass325.07
IUPAC Name(2-ethylcyclohexyl) 2-amino-3-bromobenzoate
SMILESCCC1CCCCC1OC(=O)c1cccc(Br)c1N
InChIInChI=1S/C15H20BrNO2/c1-2-10-6-3-4-9-13(10)19-15(18)11-7-5-8-12(16)14(11)17/h5,7-8,10,13H,2-4,6,9,17H2,1H3
InChIKeyJVUISAPOABDSEY-UHFFFAOYSA-N
XLogP4.16
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 54.16
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

(2-ethylcyclohexyl) 2-amino-3-methylbenzoate
CID 63446967
(2-ethylcyclohexyl) 2-acetylbenzoate
CID 123724053
cyclobutyl 2-amino-3-bromobenzoate
CID 63113137
[(1S,2S)-2-[(dimethylamino)methyl]cyclohexyl] 2-bromobenzoate
CID 7740346
(2-ethylcyclohexyl) 6-bromopyridine-2-carboxylate
CID 103889501
(2-ethylcyclohexyl) 2-amino-6-methoxybenzoate
CID 81414121
(2-ethylcyclohexyl) 2-amino-5-nitrobenzoate
CID 63540450
(3-methylcyclohexyl) 2-amino-3-bromobenzoate
CID 55225158
(2-ethylcyclohexyl) 5-amino-2-(dimethylamino)benzoate
CID 61308311
(2-ethylcyclohexyl) 6-fluoropyridine-2-carboxylate
CID 115498887
(2-ethylcyclohexyl) 3-aminothiophene-2-carboxylate
CID 61308692
methyl 3-amino-2-(2-ethylcyclohexyl)oxybenzoate
CID 115935649

Frequently Asked Questions

What is the IUPAC name of (2-ethylcyclohexyl) 2-amino-3-bromobenzoate?
The IUPAC name of (2-ethylcyclohexyl) 2-amino-3-bromobenzoate (CID 63539694) is (2-ethylcyclohexyl) 2-amino-3-bromobenzoate.
What is the SMILES notation for (2-ethylcyclohexyl) 2-amino-3-bromobenzoate?
The canonical SMILES for (2-ethylcyclohexyl) 2-amino-3-bromobenzoate is CCC1CCCCC1OC(=O)c1cccc(Br)c1N.
What is the InChIKey of (2-ethylcyclohexyl) 2-amino-3-bromobenzoate?
The InChIKey is JVUISAPOABDSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO2/c1-2-10-6-3-4-9-13(10)19-15(18)11-7-5-8-12(16)14(11)17/h5,7-8,10,13H,2-4,6,9,17H2,1H3.
What are the key properties of (2-ethylcyclohexyl) 2-amino-3-bromobenzoate?
(2-ethylcyclohexyl) 2-amino-3-bromobenzoate has a molecular weight of 326.23 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylcyclohexyl) 2-amino-3-bromobenzoate is sourced from PubChem (CID 63539694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).