dimethyl 2-[2-[4-(aminomethyl)phenyl]-2-oxoethylidene]propanedioate

C14H15NO5 — CID 174919830

IUPACdimethyl 2-[2-[4-(aminomethyl)phenyl]-2-oxoethylidene]propanedioate
SMILESCOC(=O)C(=CC(=O)c1ccc(CN)cc1)C(=O)OC
InChIInChI=1S/C14H15NO5/c1-19-13(17)11(14(18)20-2)7-12(16)10-5-3-9(8-15)4-6-10/h3-7H,8,15H2,1-2H3
InChIKeyCECMKHAIOQMIAL-UHFFFAOYSA-N
MW277.28 g/mol
LogP0.60
Rot. Bonds5

About dimethyl 2-[2-[4-(aminomethyl)phenyl]-2-oxoethylidene]propanedioate

dimethyl 2-[2-[4-(aminomethyl)phenyl]-2-oxoethylidene]propanedioate (PubChem CID 174919830) has the molecular formula C14H15NO5 and a molecular weight of 277.28 g/mol. Its IUPAC name is dimethyl 2-[2-[4-(aminomethyl)phenyl]-2-oxoethylidene]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[2-[4-(aminomethyl)phenyl]-2-oxoethylidene]propanedioate
PubChem CID174919830
Molecular FormulaC14H15NO5
Molecular Weight277.28 g/mol
Exact Mass277.10
IUPAC Namedimethyl 2-[2-[4-(aminomethyl)phenyl]-2-oxoethylidene]propanedioate
SMILESCOC(=O)C(=CC(=O)c1ccc(CN)cc1)C(=O)OC
InChIInChI=1S/C14H15NO5/c1-19-13(17)11(14(18)20-2)7-12(16)10-5-3-9(8-15)4-6-10/h3-7H,8,15H2,1-2H3
InChIKeyCECMKHAIOQMIAL-UHFFFAOYSA-N
XLogP0.60
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(aminomethyl)benzoate;molecular hydrogen
CID 143345470
methyl 2-amino-4-oxo-4-phenylbut-2-enoate
CID 85280020
methyl (E)-2-methyl-4-oxo-4-phenylbut-2-enoate
CID 641404
dimethyl 2-[2-(2,4-dimethylphenyl)-2-oxoethylidene]propanedioate
CID 802091
methyl 4-[4-(aminomethyl)phenoxy]benzoate;hydrochloride
CID 155817718
methyl (Z)-4-oxo-4-phenyl-2-sulfanylbut-2-enoate
CID 143031018
[4-(aminomethyl)phenyl]methanamine;benzene-1,4-dicarboxamide
CID 68644964
(E)-3-ethoxy-3-methoxy-1-(4-methoxyphenyl)prop-2-en-1-one
CID 59487970
4-(aminomethyl)benzenecarbothioic S-acid
CID 86120927
methyl 2-[4-[[4-(2-methoxy-2-oxoacetyl)phenyl]methyl]phenyl]-2-oxoacetate
CID 59775753
methyl 4-[[[4-(aminomethyl)phenyl]methyl-benzylamino]methyl]benzoate
CID 142934382
4-(aminomethyl)-N-(2-methylpropoxy)benzamide
CID 82721691

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2-[4-(aminomethyl)phenyl]-2-oxoethylidene]propanedioate?
The IUPAC name of dimethyl 2-[2-[4-(aminomethyl)phenyl]-2-oxoethylidene]propanedioate (CID 174919830) is dimethyl 2-[2-[4-(aminomethyl)phenyl]-2-oxoethylidene]propanedioate.
What is the SMILES notation for dimethyl 2-[2-[4-(aminomethyl)phenyl]-2-oxoethylidene]propanedioate?
The canonical SMILES for dimethyl 2-[2-[4-(aminomethyl)phenyl]-2-oxoethylidene]propanedioate is COC(=O)C(=CC(=O)c1ccc(CN)cc1)C(=O)OC.
What is the InChIKey of dimethyl 2-[2-[4-(aminomethyl)phenyl]-2-oxoethylidene]propanedioate?
The InChIKey is CECMKHAIOQMIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO5/c1-19-13(17)11(14(18)20-2)7-12(16)10-5-3-9(8-15)4-6-10/h3-7H,8,15H2,1-2H3.
What are the key properties of dimethyl 2-[2-[4-(aminomethyl)phenyl]-2-oxoethylidene]propanedioate?
dimethyl 2-[2-[4-(aminomethyl)phenyl]-2-oxoethylidene]propanedioate has a molecular weight of 277.28 g/mol, XLogP of 0.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2-[4-(aminomethyl)phenyl]-2-oxoethylidene]propanedioate is sourced from PubChem (CID 174919830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).