methyl 3-amino-4-[2-cyanopropyl(ethyl)amino]benzoate

C14H19N3O2 — CID 54988340

IUPACmethyl 3-amino-4-[2-cyanopropyl(ethyl)amino]benzoate
SMILESCCN(CC(C)C#N)c1ccc(C(=O)OC)cc1N
InChIInChI=1S/C14H19N3O2/c1-4-17(9-10(2)8-15)13-6-5-11(7-12(13)16)14(18)19-3/h5-7,10H,4,9,16H2,1-3H3
InChIKeyOLCZIWHOUCDLEQ-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.04
Rot. Bonds5

About methyl 3-amino-4-[2-cyanopropyl(ethyl)amino]benzoate

methyl 3-amino-4-[2-cyanopropyl(ethyl)amino]benzoate (PubChem CID 54988340) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is methyl 3-amino-4-[2-cyanopropyl(ethyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-[2-cyanopropyl(ethyl)amino]benzoate
PubChem CID54988340
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Namemethyl 3-amino-4-[2-cyanopropyl(ethyl)amino]benzoate
SMILESCCN(CC(C)C#N)c1ccc(C(=O)OC)cc1N
InChIInChI=1S/C14H19N3O2/c1-4-17(9-10(2)8-15)13-6-5-11(7-12(13)16)14(18)19-3/h5-7,10H,4,9,16H2,1-3H3
InChIKeyOLCZIWHOUCDLEQ-UHFFFAOYSA-N
XLogP2.04
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.04
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 3-amino-4-[ethyl(2-ethylbutyl)amino]benzoate
CID 61437988
methyl 3-amino-4-[(2-amino-2-oxoethyl)-ethylamino]benzoate
CID 103103939
methyl 3-amino-4-[1-(dimethylamino)propan-2-yl-ethylamino]benzoate
CID 103190569
5-amino-2-[2-cyanopropyl(ethyl)amino]benzoic acid
CID 54988290
3-(3-acetyl-4-amino-N-ethylanilino)-2-methylpropanenitrile
CID 104612585
methyl 3-chloro-4-[[(2R)-2-cyanopropyl]-ethylsulfamoyl]benzoate
CID 94813167
methyl 3-amino-4-[3,3-dimethylbutan-2-yl(methyl)amino]benzoate
CID 55009573
methyl 3-amino-4-(N-ethyl-2-methylanilino)benzoate
CID 61306524
4-amino-3-[2-cyanopropyl(ethyl)amino]benzenesulfonamide
CID 82907016
methyl 4-amino-3-[cyclopropylmethyl(ethyl)amino]benzoate
CID 82796178
4-amino-N-(2-cyanopropyl)-N-ethyl-3-methylbenzamide
CID 54906117
4-amino-N-(2-cyanopropyl)-N-ethyl-3-methoxybenzamide
CID 104782607

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-[2-cyanopropyl(ethyl)amino]benzoate?
The IUPAC name of methyl 3-amino-4-[2-cyanopropyl(ethyl)amino]benzoate (CID 54988340) is methyl 3-amino-4-[2-cyanopropyl(ethyl)amino]benzoate.
What is the SMILES notation for methyl 3-amino-4-[2-cyanopropyl(ethyl)amino]benzoate?
The canonical SMILES for methyl 3-amino-4-[2-cyanopropyl(ethyl)amino]benzoate is CCN(CC(C)C#N)c1ccc(C(=O)OC)cc1N.
What is the InChIKey of methyl 3-amino-4-[2-cyanopropyl(ethyl)amino]benzoate?
The InChIKey is OLCZIWHOUCDLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-4-17(9-10(2)8-15)13-6-5-11(7-12(13)16)14(18)19-3/h5-7,10H,4,9,16H2,1-3H3.
What are the key properties of methyl 3-amino-4-[2-cyanopropyl(ethyl)amino]benzoate?
methyl 3-amino-4-[2-cyanopropyl(ethyl)amino]benzoate has a molecular weight of 261.32 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-[2-cyanopropyl(ethyl)amino]benzoate is sourced from PubChem (CID 54988340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).