ethyl 3-(aminomethyl)benzoate

C10H13NO2 — CID 15079215

IUPACethyl 3-(aminomethyl)benzoate
SMILESCCOC(=O)c1cccc(CN)c1
InChIInChI=1S/C10H13NO2/c1-2-13-10(12)9-5-3-4-8(6-9)7-11/h3-6H,2,7,11H2,1H3
InChIKeyWPYSCFXZWYNPBV-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.32
Rot. Bonds3

About ethyl 3-(aminomethyl)benzoate

ethyl 3-(aminomethyl)benzoate (PubChem CID 15079215) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is ethyl 3-(aminomethyl)benzoate.

Molecular Properties

Compound Nameethyl 3-(aminomethyl)benzoate
PubChem CID15079215
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Nameethyl 3-(aminomethyl)benzoate
SMILESCCOC(=O)c1cccc(CN)c1
InChIInChI=1S/C10H13NO2/c1-2-13-10(12)9-5-3-4-8(6-9)7-11/h3-6H,2,7,11H2,1H3
InChIKeyWPYSCFXZWYNPBV-UHFFFAOYSA-N
XLogP1.32
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 3-[(dimethylamino)methyl]benzoate
CID 118181907
ethyl 3,5-bis(aminomethyl)benzoate
CID 174906778
hexyl 3-(aminomethyl)benzoate
CID 61302496
methyl 3-(aminomethyl)benzoate;molecular hydrogen
CID 144769732
[amino-[(3-ethoxycarbonylphenyl)methylsulfanyl]methylidene]azanium
CID 3710984
butan-2-yl 3-(aminomethyl)benzoate
CID 60903488
4-methylpentan-2-yl 3-(aminomethyl)benzoate
CID 61278416
2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-(aminomethyl)benzoate
CID 104563130
ethyl 3-acetylbenzoate
CID 11298463
ethyl 3-(4-oxobutyl)benzoate
CID 23468111
ethyl 3-(1,3-dioxolan-2-ylmethyl)benzoate
CID 24727470

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(aminomethyl)benzoate?
The IUPAC name of ethyl 3-(aminomethyl)benzoate (CID 15079215) is ethyl 3-(aminomethyl)benzoate.
What is the SMILES notation for ethyl 3-(aminomethyl)benzoate?
The canonical SMILES for ethyl 3-(aminomethyl)benzoate is CCOC(=O)c1cccc(CN)c1.
What is the InChIKey of ethyl 3-(aminomethyl)benzoate?
The InChIKey is WPYSCFXZWYNPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-2-13-10(12)9-5-3-4-8(6-9)7-11/h3-6H,2,7,11H2,1H3.
What are the key properties of ethyl 3-(aminomethyl)benzoate?
ethyl 3-(aminomethyl)benzoate has a molecular weight of 179.22 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(aminomethyl)benzoate is sourced from PubChem (CID 15079215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).