ethyl 3-amino-4-[(2,2-dimethylcyclohexyl)amino]benzoate

C17H26N2O2 — CID 79870537

IUPACethyl 3-amino-4-[(2,2-dimethylcyclohexyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC2CCCCC2(C)C)c(N)c1
InChIInChI=1S/C17H26N2O2/c1-4-21-16(20)12-8-9-14(13(18)11-12)19-15-7-5-6-10-17(15,2)3/h8-9,11,15,19H,4-7,10,18H2,1-3H3
InChIKeyWDVXXYMUOZLEFZ-UHFFFAOYSA-N
MW290.41 g/mol
LogP3.83
Rot. Bonds4

About ethyl 3-amino-4-[(2,2-dimethylcyclohexyl)amino]benzoate

ethyl 3-amino-4-[(2,2-dimethylcyclohexyl)amino]benzoate (PubChem CID 79870537) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is ethyl 3-amino-4-[(2,2-dimethylcyclohexyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 3-amino-4-[(2,2-dimethylcyclohexyl)amino]benzoate
PubChem CID79870537
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Nameethyl 3-amino-4-[(2,2-dimethylcyclohexyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC2CCCCC2(C)C)c(N)c1
InChIInChI=1S/C17H26N2O2/c1-4-21-16(20)12-8-9-14(13(18)11-12)19-15-7-5-6-10-17(15,2)3/h8-9,11,15,19H,4-7,10,18H2,1-3H3
InChIKeyWDVXXYMUOZLEFZ-UHFFFAOYSA-N
XLogP3.83
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-[(2,2-dimethylcyclohexyl)amino]-N-ethylbenzamide
CID 82990439
ethyl 3-amino-4-(cyclopentylamino)benzoate;ethyl 3-amino-4-(cyclopropylamino)benzoate
CID 160671023
ethyl 3-amino-4-(cyclohexylmethylamino)benzoate
CID 61305342
ethyl 3-amino-4-[(1-methyl-6-oxopiperidin-3-yl)amino]benzoate
CID 64667451
ethyl 3-amino-4-(tert-butylamino)benzoate
CID 11310913
4-[(2,2-dimethylcyclohexyl)amino]-3-fluorobenzoic acid
CID 79873059
methyl 3-[(2,2-dimethylcyclopentyl)amino]-4-fluorobenzoate
CID 79860460
1-N-(2,2-dimethylcyclohexyl)-2-methylbenzene-1,4-diamine
CID 79861808
propyl 4-[(2,2-dimethylcyclopentyl)amino]benzoate
CID 79863937
ethyl 3-amino-4-[(5-oxopyrrolidin-3-yl)amino]benzoate
CID 114156991
ethyl 3-amino-4-(1-aminocyclohexyl)benzoate
CID 22669240
ethyl 3-bromo-4-(cyclopentylamino)benzoate
CID 43684306

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-[(2,2-dimethylcyclohexyl)amino]benzoate?
The IUPAC name of ethyl 3-amino-4-[(2,2-dimethylcyclohexyl)amino]benzoate (CID 79870537) is ethyl 3-amino-4-[(2,2-dimethylcyclohexyl)amino]benzoate.
What is the SMILES notation for ethyl 3-amino-4-[(2,2-dimethylcyclohexyl)amino]benzoate?
The canonical SMILES for ethyl 3-amino-4-[(2,2-dimethylcyclohexyl)amino]benzoate is CCOC(=O)c1ccc(NC2CCCCC2(C)C)c(N)c1.
What is the InChIKey of ethyl 3-amino-4-[(2,2-dimethylcyclohexyl)amino]benzoate?
The InChIKey is WDVXXYMUOZLEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-4-21-16(20)12-8-9-14(13(18)11-12)19-15-7-5-6-10-17(15,2)3/h8-9,11,15,19H,4-7,10,18H2,1-3H3.
What are the key properties of ethyl 3-amino-4-[(2,2-dimethylcyclohexyl)amino]benzoate?
ethyl 3-amino-4-[(2,2-dimethylcyclohexyl)amino]benzoate has a molecular weight of 290.41 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4-[(2,2-dimethylcyclohexyl)amino]benzoate is sourced from PubChem (CID 79870537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).