ethyl 3,5-bis(aminomethyl)benzoate

C11H16N2O2 — CID 174906778

IUPACethyl 3,5-bis(aminomethyl)benzoate
SMILESCCOC(=O)c1cc(CN)cc(CN)c1
InChIInChI=1S/C11H16N2O2/c1-2-15-11(14)10-4-8(6-12)3-9(5-10)7-13/h3-5H,2,6-7,12-13H2,1H3
InChIKeyMWKBIRVUKMLMFV-UHFFFAOYSA-N
MW208.26 g/mol
LogP0.78
Rot. Bonds4

About ethyl 3,5-bis(aminomethyl)benzoate

ethyl 3,5-bis(aminomethyl)benzoate (PubChem CID 174906778) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is ethyl 3,5-bis(aminomethyl)benzoate.

Molecular Properties

Compound Nameethyl 3,5-bis(aminomethyl)benzoate
PubChem CID174906778
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Nameethyl 3,5-bis(aminomethyl)benzoate
SMILESCCOC(=O)c1cc(CN)cc(CN)c1
InChIInChI=1S/C11H16N2O2/c1-2-15-11(14)10-4-8(6-12)3-9(5-10)7-13/h3-5H,2,6-7,12-13H2,1H3
InChIKeyMWKBIRVUKMLMFV-UHFFFAOYSA-N
XLogP0.78
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(aminomethyl)benzoate
CID 15079215
ethyl 5-(aminomethyl)pyridine-3-carboxylate;dihydrochloride
CID 140963506
diethyl 5-(ethylperoxymethyl)benzene-1,3-dicarboxylate
CID 59899867
ethyl 4-ethenyl-3,5-dihydroxybenzoate
CID 102254331
ethyl 3-(chloromethyl)-5-(3-chloropropyl)benzoate
CID 134649125
ethyl 3-(bromomethyl)-5-(3-bromopropyl)benzoate
CID 134648745
ethyl 4-[4-(aminomethyl)phenoxy]benzoate
CID 66585359
3-(bromomethyl)-5-ethoxycarbonylbenzoic acid
CID 69129934
ethyl 3-(3-bromopropyl)-5-(hydroxymethyl)benzoate
CID 134641156
ethyl 4-amino-3,5-dihydroxybenzoate
CID 130058658
ethyl 3,4,5-trichlorobenzoate
CID 14692896
3-ethoxycarbonyl-5-(methoxymethyl)benzoic acid
CID 69129941

Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-bis(aminomethyl)benzoate?
The IUPAC name of ethyl 3,5-bis(aminomethyl)benzoate (CID 174906778) is ethyl 3,5-bis(aminomethyl)benzoate.
What is the SMILES notation for ethyl 3,5-bis(aminomethyl)benzoate?
The canonical SMILES for ethyl 3,5-bis(aminomethyl)benzoate is CCOC(=O)c1cc(CN)cc(CN)c1.
What is the InChIKey of ethyl 3,5-bis(aminomethyl)benzoate?
The InChIKey is MWKBIRVUKMLMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2/c1-2-15-11(14)10-4-8(6-12)3-9(5-10)7-13/h3-5H,2,6-7,12-13H2,1H3.
What are the key properties of ethyl 3,5-bis(aminomethyl)benzoate?
ethyl 3,5-bis(aminomethyl)benzoate has a molecular weight of 208.26 g/mol, XLogP of 0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-bis(aminomethyl)benzoate is sourced from PubChem (CID 174906778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).