ethyl 3-amino-2-[(3,3-dimethylcyclopentyl)amino]benzoate

C16H24N2O2 — CID 114550835

IUPACethyl 3-amino-2-[(3,3-dimethylcyclopentyl)amino]benzoate
SMILESCCOC(=O)c1cccc(N)c1NC1CCC(C)(C)C1
InChIInChI=1S/C16H24N2O2/c1-4-20-15(19)12-6-5-7-13(17)14(12)18-11-8-9-16(2,3)10-11/h5-7,11,18H,4,8-10,17H2,1-3H3
InChIKeyTXVBACDXTZPQCP-UHFFFAOYSA-N
MW276.38 g/mol
LogP3.44
Rot. Bonds4

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

ethyl 3-amino-2-[(3,3-dimethylcyclopentyl)amino]benzoate (PubChem CID 114550835) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is ethyl 3-amino-2-[(3,3-dimethylcyclopentyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 3-amino-2-[(3,3-dimethylcyclopentyl)amino]benzoate
PubChem CID114550835
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Nameethyl 3-amino-2-[(3,3-dimethylcyclopentyl)amino]benzoate
SMILESCCOC(=O)c1cccc(N)c1NC1CCC(C)(C)C1
InChIInChI=1S/C16H24N2O2/c1-4-20-15(19)12-6-5-7-13(17)14(12)18-11-8-9-16(2,3)10-11/h5-7,11,18H,4,8-10,17H2,1-3H3
InChIKeyTXVBACDXTZPQCP-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': 'anil_NH_alk_D(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-2-[(3,3-dimethylcyclohexyl)amino]benzoic acid
CID 112579341
ethyl 3-amino-2-[(2-methylcyclopropyl)amino]benzoate
CID 112578791
ethyl 3-amino-2-[(2,2-dimethylcyclopropyl)methylamino]benzoate
CID 114109400
ethyl 3-amino-2-[(2-ethylcyclopropyl)amino]benzoate
CID 114109411
ethyl 3-amino-2-(cyclobutylmethylamino)benzoate
CID 112578067
ethyl 3-amino-2-(2-cyclopropylethylamino)benzoate
CID 112579170
ethyl 2-amino-3-[(2,2-dimethyloxan-4-yl)amino]benzoate
CID 83035256
ethyl 3-amino-2-(pentan-3-ylamino)benzoate
CID 112577629
ethyl 2-(2-acetamidoethylamino)-3-aminobenzoate
CID 112578138
ethyl 2-[(3,3-dimethylcyclopentyl)amino]-2-phenylacetate
CID 103882376
ethyl 3-amino-2-[(2-methylcyclohexyl)methylamino]benzoate
CID 115934645
ethyl 3-amino-2-(2,6-dibromoanilino)benzoate
CID 107602732

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-2-[(3,3-dimethylcyclopentyl)amino]benzoate?
The IUPAC name of ethyl 3-amino-2-[(3,3-dimethylcyclopentyl)amino]benzoate (CID 114550835) is ethyl 3-amino-2-[(3,3-dimethylcyclopentyl)amino]benzoate.
What is the SMILES notation for ethyl 3-amino-2-[(3,3-dimethylcyclopentyl)amino]benzoate?
The canonical SMILES for ethyl 3-amino-2-[(3,3-dimethylcyclopentyl)amino]benzoate is CCOC(=O)c1cccc(N)c1NC1CCC(C)(C)C1.
What is the InChIKey of ethyl 3-amino-2-[(3,3-dimethylcyclopentyl)amino]benzoate?
The InChIKey is TXVBACDXTZPQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-4-20-15(19)12-6-5-7-13(17)14(12)18-11-8-9-16(2,3)10-11/h5-7,11,18H,4,8-10,17H2,1-3H3.
What are the key properties of ethyl 3-amino-2-[(3,3-dimethylcyclopentyl)amino]benzoate?
ethyl 3-amino-2-[(3,3-dimethylcyclopentyl)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 3-amino-2-[(3,3-dimethylcyclopentyl)amino]benzoate is sourced from PubChem (CID 114550835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).