ethyl 3-amino-2-(pentan-3-ylamino)benzoate

C14H22N2O2 — CID 112577629

IUPACethyl 3-amino-2-(pentan-3-ylamino)benzoate
SMILESCCOC(=O)c1cccc(N)c1NC(CC)CC
InChIInChI=1S/C14H22N2O2/c1-4-10(5-2)16-13-11(14(17)18-6-3)8-7-9-12(13)15/h7-10,16H,4-6,15H2,1-3H3
InChIKeyCGJQCWRFLMTWOJ-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.05
Rot. Bonds6

About ethyl 3-amino-2-(pentan-3-ylamino)benzoate

ethyl 3-amino-2-(pentan-3-ylamino)benzoate (PubChem CID 112577629) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is ethyl 3-amino-2-(pentan-3-ylamino)benzoate.

Molecular Properties

Compound Nameethyl 3-amino-2-(pentan-3-ylamino)benzoate
PubChem CID112577629
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Nameethyl 3-amino-2-(pentan-3-ylamino)benzoate
SMILESCCOC(=O)c1cccc(N)c1NC(CC)CC
InChIInChI=1S/C14H22N2O2/c1-4-10(5-2)16-13-11(14(17)18-6-3)8-7-9-12(13)15/h7-10,16H,4-6,15H2,1-3H3
InChIKeyCGJQCWRFLMTWOJ-UHFFFAOYSA-N
XLogP3.05
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.05
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

methyl 3-amino-2-(1-methoxybutan-2-ylamino)benzoate
CID 112579088
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CID 107602732
ethyl 3-amino-2-(2-methylanilino)benzoate
CID 115934055
ethyl 2-(2-acetamidoethylamino)-3-aminobenzoate
CID 112578138
ethyl 3-amino-2-[(2-methylcyclopropyl)amino]benzoate
CID 112578791
ethyl 3-amino-2-(octylamino)benzoate
CID 115935432
ethyl 3-amino-2-(cyclobutylmethylamino)benzoate
CID 112578067
ethyl 3-amino-2-hydroxybenzoate;hydrochloride
CID 117046540
ethyl 3-amino-2-fluorobenzoate
CID 46311258
ethyl 3-amino-2-[(3-methyl-2-pyridinyl)methylamino]benzoate
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ethyl 3-amino-2-[(2-ethylcyclopropyl)amino]benzoate
CID 114109411

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-2-(pentan-3-ylamino)benzoate?
The IUPAC name of ethyl 3-amino-2-(pentan-3-ylamino)benzoate (CID 112577629) is ethyl 3-amino-2-(pentan-3-ylamino)benzoate.
What is the SMILES notation for ethyl 3-amino-2-(pentan-3-ylamino)benzoate?
The canonical SMILES for ethyl 3-amino-2-(pentan-3-ylamino)benzoate is CCOC(=O)c1cccc(N)c1NC(CC)CC.
What is the InChIKey of ethyl 3-amino-2-(pentan-3-ylamino)benzoate?
The InChIKey is CGJQCWRFLMTWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-4-10(5-2)16-13-11(14(17)18-6-3)8-7-9-12(13)15/h7-10,16H,4-6,15H2,1-3H3.
What are the key properties of ethyl 3-amino-2-(pentan-3-ylamino)benzoate?
ethyl 3-amino-2-(pentan-3-ylamino)benzoate has a molecular weight of 250.34 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-2-(pentan-3-ylamino)benzoate is sourced from PubChem (CID 112577629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).