ethyl 2-amino-3-propylbenzoate

C12H17NO2 — CID 60835647

IUPACethyl 2-amino-3-propylbenzoate
SMILESCCCc1cccc(C(=O)OCC)c1N
InChIInChI=1S/C12H17NO2/c1-3-6-9-7-5-8-10(11(9)13)12(14)15-4-2/h5,7-8H,3-4,6,13H2,1-2H3
InChIKeyNYGGOGWPBYLPCE-UHFFFAOYSA-N
MW207.27 g/mol
LogP2.40
Rot. Bonds4

About ethyl 2-amino-3-propylbenzoate

ethyl 2-amino-3-propylbenzoate (PubChem CID 60835647) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is ethyl 2-amino-3-propylbenzoate.

Molecular Properties

Compound Nameethyl 2-amino-3-propylbenzoate
PubChem CID60835647
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Nameethyl 2-amino-3-propylbenzoate
SMILESCCCc1cccc(C(=O)OCC)c1N
InChIInChI=1S/C12H17NO2/c1-3-6-9-7-5-8-10(11(9)13)12(14)15-4-2/h5,7-8H,3-4,6,13H2,1-2H3
InChIKeyNYGGOGWPBYLPCE-UHFFFAOYSA-N
XLogP2.40
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-amino-3-butylbenzoate;N-ethylethanamine
CID 174560042
carbonic acid;ethyl 2-propylbenzoate
CID 174721035
ethyl 3-ethyl-2-hydroxybenzoate
CID 101432634
ethyl 2-amino-3-(2-chloroacetyl)benzoate
CID 175008428
propyl 2-amino-3-(methylsulfanylmethyl)benzoate
CID 104721964
2-(diethylamino)ethyl 2-amino-3-butylbenzoate
CID 174487618
ethyl 3-(aminomethyl)-2-hydroxybenzoate
CID 117275304
ethyl 2-amino-3-octoxybenzoate
CID 115547094
2-O-amino 1-O-ethyl benzene-1,2-dicarboxylate
CID 154139708
2-methyl-3-propylbenzamide
CID 66693156
acetic acid;ethyl 2-ethylbenzoate
CID 162337312
ethyl 4-hydroxy-2-propylbenzoate
CID 66937592

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-propylbenzoate?
The IUPAC name of ethyl 2-amino-3-propylbenzoate (CID 60835647) is ethyl 2-amino-3-propylbenzoate.
What is the SMILES notation for ethyl 2-amino-3-propylbenzoate?
The canonical SMILES for ethyl 2-amino-3-propylbenzoate is CCCc1cccc(C(=O)OCC)c1N.
What is the InChIKey of ethyl 2-amino-3-propylbenzoate?
The InChIKey is NYGGOGWPBYLPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-3-6-9-7-5-8-10(11(9)13)12(14)15-4-2/h5,7-8H,3-4,6,13H2,1-2H3.
What are the key properties of ethyl 2-amino-3-propylbenzoate?
ethyl 2-amino-3-propylbenzoate has a molecular weight of 207.27 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-propylbenzoate is sourced from PubChem (CID 60835647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).