methyl 3-(4-amino-2-cyanoanilino)propanoate

C11H13N3O2 — CID 61295014

IUPACmethyl 3-(4-amino-2-cyanoanilino)propanoate
SMILESCOC(=O)CCNc1ccc(N)cc1C#N
InChIInChI=1S/C11H13N3O2/c1-16-11(15)4-5-14-10-3-2-9(13)6-8(10)7-12/h2-3,6,14H,4-5,13H2,1H3
InChIKeyBXPZNDZAMGTHDN-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.12
Rot. Bonds4

About methyl 3-(4-amino-2-cyanoanilino)propanoate

methyl 3-(4-amino-2-cyanoanilino)propanoate (PubChem CID 61295014) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is methyl 3-(4-amino-2-cyanoanilino)propanoate.

Molecular Properties

Compound Namemethyl 3-(4-amino-2-cyanoanilino)propanoate
PubChem CID61295014
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Namemethyl 3-(4-amino-2-cyanoanilino)propanoate
SMILESCOC(=O)CCNc1ccc(N)cc1C#N
InChIInChI=1S/C11H13N3O2/c1-16-11(15)4-5-14-10-3-2-9(13)6-8(10)7-12/h2-3,6,14H,4-5,13H2,1H3
InChIKeyBXPZNDZAMGTHDN-UHFFFAOYSA-N
XLogP1.12
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-(2-hydroxyethylamino)benzonitrile
CID 15827829
methyl 4-(2-cyano-4-fluoroanilino)butanoate
CID 82015683
5-amino-2-(2-methylsulfanylethylamino)benzonitrile
CID 63983327
2-(4-amino-2-cyanoanilino)-N,N-dimethylacetamide
CID 61296173
5-amino-2-(4-hydroxypentylamino)benzonitrile
CID 106119805
5-amino-2-(2,2-dimethylpropylamino)benzonitrile
CID 61296921
5-amino-2-[2-(4-hydroxyphenyl)ethylamino]benzonitrile
CID 61297301
5-amino-2-[2-(3-methoxyphenyl)ethylamino]benzonitrile
CID 107845117
5-amino-2-(2-phenoxyethylamino)benzonitrile
CID 55013137
ethyl 2-[(4-amino-2-cyanophenyl)sulfamoyl]acetate
CID 61456595
1-(4-amino-2-cyanophenyl)-3-(2-methoxyphenyl)urea
CID 43551365
5-amino-2-[(2,3-dihydroxy-2-methylpropyl)amino]benzonitrile
CID 66168200

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-amino-2-cyanoanilino)propanoate?
The IUPAC name of methyl 3-(4-amino-2-cyanoanilino)propanoate (CID 61295014) is methyl 3-(4-amino-2-cyanoanilino)propanoate.
What is the SMILES notation for methyl 3-(4-amino-2-cyanoanilino)propanoate?
The canonical SMILES for methyl 3-(4-amino-2-cyanoanilino)propanoate is COC(=O)CCNc1ccc(N)cc1C#N.
What is the InChIKey of methyl 3-(4-amino-2-cyanoanilino)propanoate?
The InChIKey is BXPZNDZAMGTHDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-16-11(15)4-5-14-10-3-2-9(13)6-8(10)7-12/h2-3,6,14H,4-5,13H2,1H3.
What are the key properties of methyl 3-(4-amino-2-cyanoanilino)propanoate?
methyl 3-(4-amino-2-cyanoanilino)propanoate has a molecular weight of 219.24 g/mol, XLogP of 1.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-amino-2-cyanoanilino)propanoate is sourced from PubChem (CID 61295014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).