(3,3,5-trimethylcyclohexyl) 2-amino-5-bromobenzoate

C16H22BrNO2 — CID 63541868

IUPAC(3,3,5-trimethylcyclohexyl) 2-amino-5-bromobenzoate
SMILESCC1CC(OC(=O)c2cc(Br)ccc2N)CC(C)(C)C1
InChIInChI=1S/C16H22BrNO2/c1-10-6-12(9-16(2,3)8-10)20-15(19)13-7-11(17)4-5-14(13)18/h4-5,7,10,12H,6,8-9,18H2,1-3H3
InChIKeyMWNMMBWGOQGULW-UHFFFAOYSA-N
MW340.26 g/mol
LogP4.40
Rot. Bonds2

About (3,3,5-trimethylcyclohexyl) 2-amino-5-bromobenzoate

(3,3,5-trimethylcyclohexyl) 2-amino-5-bromobenzoate (PubChem CID 63541868) has the molecular formula C16H22BrNO2 and a molecular weight of 340.26 g/mol. Its IUPAC name is (3,3,5-trimethylcyclohexyl) 2-amino-5-bromobenzoate.

Molecular Properties

Compound Name(3,3,5-trimethylcyclohexyl) 2-amino-5-bromobenzoate
PubChem CID63541868
Molecular FormulaC16H22BrNO2
Molecular Weight340.26 g/mol
Exact Mass339.08
IUPAC Name(3,3,5-trimethylcyclohexyl) 2-amino-5-bromobenzoate
SMILESCC1CC(OC(=O)c2cc(Br)ccc2N)CC(C)(C)C1
InChIInChI=1S/C16H22BrNO2/c1-10-6-12(9-16(2,3)8-10)20-15(19)13-7-11(17)4-5-14(13)18/h4-5,7,10,12H,6,8-9,18H2,1-3H3
InChIKeyMWNMMBWGOQGULW-UHFFFAOYSA-N
XLogP4.40
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 54.40
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

Menthyl Anthranilate
CID 8633
Methyl 2-amino-5-bromobenzoate
CID 736224
Methyl 2-amino-5-bromo-3-methylbenzoate
CID 2763413
Ethyl 2-amino-5-bromo-3-ethylbenzoate
CID 4422286
Methyl 2-amino-5-bromo-4-(propan-2-yl)benzoate
CID 26369910
Ethyl 2-amino-3-bromo-5-methylbenzoate
CID 54594338
Benzoic acid, 2-amino-5-bromo-4-fluoro-, methyl ester
CID 56777213
Ethyl 2-amino-5-bromo-4-methylbenzoate
CID 89880054
Methyl 6-amino-3-bromo-2-fluorobenzoate
CID 117689232
2-(1-Adamantyl)-6-bromo-3,1-benzoxazin-4-one
CID 481577
Methyl 5-bromo-2-[(4-tert-butylbenzoyl)amino]benzoate
CID 1182593
Ethyl 2-amino-5-bromobenzoate
CID 1515283

Frequently Asked Questions

What is the IUPAC name of (3,3,5-trimethylcyclohexyl) 2-amino-5-bromobenzoate?
The IUPAC name of (3,3,5-trimethylcyclohexyl) 2-amino-5-bromobenzoate (CID 63541868) is (3,3,5-trimethylcyclohexyl) 2-amino-5-bromobenzoate.
What is the SMILES notation for (3,3,5-trimethylcyclohexyl) 2-amino-5-bromobenzoate?
The canonical SMILES for (3,3,5-trimethylcyclohexyl) 2-amino-5-bromobenzoate is CC1CC(OC(=O)c2cc(Br)ccc2N)CC(C)(C)C1.
What is the InChIKey of (3,3,5-trimethylcyclohexyl) 2-amino-5-bromobenzoate?
The InChIKey is MWNMMBWGOQGULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO2/c1-10-6-12(9-16(2,3)8-10)20-15(19)13-7-11(17)4-5-14(13)18/h4-5,7,10,12H,6,8-9,18H2,1-3H3.
What are the key properties of (3,3,5-trimethylcyclohexyl) 2-amino-5-bromobenzoate?
(3,3,5-trimethylcyclohexyl) 2-amino-5-bromobenzoate has a molecular weight of 340.26 g/mol, XLogP of 4.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3,5-trimethylcyclohexyl) 2-amino-5-bromobenzoate is sourced from PubChem (CID 63541868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).