ethyl 2-amino-3-[(3-methylcyclohexyl)amino]benzoate

C16H24N2O2 — CID 115544799

IUPACethyl 2-amino-3-[(3-methylcyclohexyl)amino]benzoate
SMILESCCOC(=O)c1cccc(NC2CCCC(C)C2)c1N
InChIInChI=1S/C16H24N2O2/c1-3-20-16(19)13-8-5-9-14(15(13)17)18-12-7-4-6-11(2)10-12/h5,8-9,11-12,18H,3-4,6-7,10,17H2,1-2H3
InChIKeyCIPWENMCIJCBOS-UHFFFAOYSA-N
MW276.38 g/mol
LogP3.44
Rot. Bonds4

About ethyl 2-amino-3-[(3-methylcyclohexyl)amino]benzoate

ethyl 2-amino-3-[(3-methylcyclohexyl)amino]benzoate (PubChem CID 115544799) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is ethyl 2-amino-3-[(3-methylcyclohexyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 2-amino-3-[(3-methylcyclohexyl)amino]benzoate
PubChem CID115544799
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Nameethyl 2-amino-3-[(3-methylcyclohexyl)amino]benzoate
SMILESCCOC(=O)c1cccc(NC2CCCC(C)C2)c1N
InChIInChI=1S/C16H24N2O2/c1-3-20-16(19)13-8-5-9-14(15(13)17)18-12-7-4-6-11(2)10-12/h5,8-9,11-12,18H,3-4,6-7,10,17H2,1-2H3
InChIKeyCIPWENMCIJCBOS-UHFFFAOYSA-N
XLogP3.44
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.44
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

ethyl 2-amino-3-[(1-methylpiperidin-3-yl)amino]benzoate
CID 115545017
ethyl 2-amino-3-[(2,3-dimethylcyclohexyl)amino]benzoate
CID 115544443
methyl 2-amino-3-(cyclooctylamino)benzoate
CID 115544352
ethyl 2-amino-3-[(2-ethylcyclohexyl)amino]benzoate
CID 115545224
ethyl 2-(cyclopropylamino)benzoate
CID 103438878
ethyl 2-amino-3-[(2,2-dimethyloxan-4-yl)amino]benzoate
CID 83035256
ethyl 5-amino-2-(cyclobutylamino)benzoate
CID 62413866
ethyl 2-amino-3-(2,2-dicyclopropylethylamino)benzoate
CID 115546426
ethyl 2-[(2,4-dimethylcyclohexyl)amino]benzoate
CID 64760987
ethyl 2-[(2,5-dimethylcyclohexyl)amino]benzoate
CID 64761186
ethyl 2-amino-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoate
CID 115544909
ethyl 2-amino-3-(cyclopentylmethoxy)benzoate
CID 115547349

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-[(3-methylcyclohexyl)amino]benzoate?
The IUPAC name of ethyl 2-amino-3-[(3-methylcyclohexyl)amino]benzoate (CID 115544799) is ethyl 2-amino-3-[(3-methylcyclohexyl)amino]benzoate.
What is the SMILES notation for ethyl 2-amino-3-[(3-methylcyclohexyl)amino]benzoate?
The canonical SMILES for ethyl 2-amino-3-[(3-methylcyclohexyl)amino]benzoate is CCOC(=O)c1cccc(NC2CCCC(C)C2)c1N.
What is the InChIKey of ethyl 2-amino-3-[(3-methylcyclohexyl)amino]benzoate?
The InChIKey is CIPWENMCIJCBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-3-20-16(19)13-8-5-9-14(15(13)17)18-12-7-4-6-11(2)10-12/h5,8-9,11-12,18H,3-4,6-7,10,17H2,1-2H3.
What are the key properties of ethyl 2-amino-3-[(3-methylcyclohexyl)amino]benzoate?
ethyl 2-amino-3-[(3-methylcyclohexyl)amino]benzoate has a molecular weight of 276.38 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-[(3-methylcyclohexyl)amino]benzoate is sourced from PubChem (CID 115544799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).