methyl 5-amino-2-[2-cyanoethyl(cyclopropyl)amino]benzoate

C14H17N3O2 — CID 54997374

IUPACmethyl 5-amino-2-[2-cyanoethyl(cyclopropyl)amino]benzoate
SMILESCOC(=O)c1cc(N)ccc1N(CCC#N)C1CC1
InChIInChI=1S/C14H17N3O2/c1-19-14(18)12-9-10(16)3-6-13(12)17(8-2-7-15)11-4-5-11/h3,6,9,11H,2,4-5,8,16H2,1H3
InChIKeyDLXSGQFPTMEOSI-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.94
Rot. Bonds5

About methyl 5-amino-2-[2-cyanoethyl(cyclopropyl)amino]benzoate

methyl 5-amino-2-[2-cyanoethyl(cyclopropyl)amino]benzoate (PubChem CID 54997374) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is methyl 5-amino-2-[2-cyanoethyl(cyclopropyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 5-amino-2-[2-cyanoethyl(cyclopropyl)amino]benzoate
PubChem CID54997374
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Namemethyl 5-amino-2-[2-cyanoethyl(cyclopropyl)amino]benzoate
SMILESCOC(=O)c1cc(N)ccc1N(CCC#N)C1CC1
InChIInChI=1S/C14H17N3O2/c1-19-14(18)12-9-10(16)3-6-13(12)17(8-2-7-15)11-4-5-11/h3,6,9,11H,2,4-5,8,16H2,1H3
InChIKeyDLXSGQFPTMEOSI-UHFFFAOYSA-N
XLogP1.94
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-amino-2-[2-cyanoethyl(cyclopropyl)amino]pyridine-4-carboxylate
CID 114090241
ethyl 5-amino-2-[cyclopropyl(2-methoxyethyl)amino]benzoate
CID 61455680
ethyl 5-amino-2-[cyclopropyl(2-hydroxyethyl)amino]benzoate
CID 54995035
methyl 5-amino-6-[2-cyanoethyl(cyclopropyl)amino]pyridine-2-carboxylate
CID 114406058
5-amino-2-[butyl(cyclopropyl)amino]benzamide
CID 61443918
2-amino-3-[2-cyanoethyl(cyclopropyl)amino]benzamide
CID 113332800
2,4-diamino-N-(2-cyanoethyl)-N-cyclopropylbenzamide
CID 61126513
ethyl 5-amino-2-[cyclohexyl(ethyl)amino]benzoate
CID 61307078
5-amino-2-[2-cyanoethyl(2-methoxyethyl)amino]benzamide
CID 55221201
methyl 5-amino-2-[methyl(2-methylsulfonylethyl)amino]benzoate
CID 79864888
(E)-3-[5-chloro-2-[2-cyanoethyl(cyclopropyl)amino]phenyl]prop-2-enoic acid
CID 114858348
3-(N-cyclopropyl-4-methoxy-2-nitroanilino)propanenitrile
CID 54997366

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-[2-cyanoethyl(cyclopropyl)amino]benzoate?
The IUPAC name of methyl 5-amino-2-[2-cyanoethyl(cyclopropyl)amino]benzoate (CID 54997374) is methyl 5-amino-2-[2-cyanoethyl(cyclopropyl)amino]benzoate.
What is the SMILES notation for methyl 5-amino-2-[2-cyanoethyl(cyclopropyl)amino]benzoate?
The canonical SMILES for methyl 5-amino-2-[2-cyanoethyl(cyclopropyl)amino]benzoate is COC(=O)c1cc(N)ccc1N(CCC#N)C1CC1.
What is the InChIKey of methyl 5-amino-2-[2-cyanoethyl(cyclopropyl)amino]benzoate?
The InChIKey is DLXSGQFPTMEOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-19-14(18)12-9-10(16)3-6-13(12)17(8-2-7-15)11-4-5-11/h3,6,9,11H,2,4-5,8,16H2,1H3.
What are the key properties of methyl 5-amino-2-[2-cyanoethyl(cyclopropyl)amino]benzoate?
methyl 5-amino-2-[2-cyanoethyl(cyclopropyl)amino]benzoate has a molecular weight of 259.31 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2-[2-cyanoethyl(cyclopropyl)amino]benzoate is sourced from PubChem (CID 54997374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).