ethyl 3-amino-4-(cyclopropylmethylamino)benzoate

C13H18N2O2 — CID 61313447

IUPACethyl 3-amino-4-(cyclopropylmethylamino)benzoate
SMILESCCOC(=O)c1ccc(NCC2CC2)c(N)c1
InChIInChI=1S/C13H18N2O2/c1-2-17-13(16)10-5-6-12(11(14)7-10)15-8-9-3-4-9/h5-7,9,15H,2-4,8,14H2,1H3
InChIKeyGZDTXXXKAJSGJE-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.27
Rot. Bonds5

About ethyl 3-amino-4-(cyclopropylmethylamino)benzoate

ethyl 3-amino-4-(cyclopropylmethylamino)benzoate (PubChem CID 61313447) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is ethyl 3-amino-4-(cyclopropylmethylamino)benzoate.

Molecular Properties

Compound Nameethyl 3-amino-4-(cyclopropylmethylamino)benzoate
PubChem CID61313447
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Nameethyl 3-amino-4-(cyclopropylmethylamino)benzoate
SMILESCCOC(=O)c1ccc(NCC2CC2)c(N)c1
InChIInChI=1S/C13H18N2O2/c1-2-17-13(16)10-5-6-12(11(14)7-10)15-8-9-3-4-9/h5-7,9,15H,2-4,8,14H2,1H3
InChIKeyGZDTXXXKAJSGJE-UHFFFAOYSA-N
XLogP2.27
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-(cyclopropylmethylamino)benzoate?
The IUPAC name of ethyl 3-amino-4-(cyclopropylmethylamino)benzoate (CID 61313447) is ethyl 3-amino-4-(cyclopropylmethylamino)benzoate.
What is the SMILES notation for ethyl 3-amino-4-(cyclopropylmethylamino)benzoate?
The canonical SMILES for ethyl 3-amino-4-(cyclopropylmethylamino)benzoate is CCOC(=O)c1ccc(NCC2CC2)c(N)c1.
What is the InChIKey of ethyl 3-amino-4-(cyclopropylmethylamino)benzoate?
The InChIKey is GZDTXXXKAJSGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-2-17-13(16)10-5-6-12(11(14)7-10)15-8-9-3-4-9/h5-7,9,15H,2-4,8,14H2,1H3.
What are the key properties of ethyl 3-amino-4-(cyclopropylmethylamino)benzoate?
ethyl 3-amino-4-(cyclopropylmethylamino)benzoate has a molecular weight of 234.30 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4-(cyclopropylmethylamino)benzoate is sourced from PubChem (CID 61313447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).