ethyl 3-amino-2-[cyclopropylmethyl(methyl)amino]benzoate

C14H20N2O2 — CID 112578270

IUPACethyl 3-amino-2-[cyclopropylmethyl(methyl)amino]benzoate
SMILESCCOC(=O)c1cccc(N)c1N(C)CC1CC1
InChIInChI=1S/C14H20N2O2/c1-3-18-14(17)11-5-4-6-12(15)13(11)16(2)9-10-7-8-10/h4-6,10H,3,7-9,15H2,1-2H3
InChIKeyHQQSPOMRPNERKH-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.29
Rot. Bonds5

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

ethyl 3-amino-2-[cyclopropylmethyl(methyl)amino]benzoate (PubChem CID 112578270) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is ethyl 3-amino-2-[cyclopropylmethyl(methyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 3-amino-2-[cyclopropylmethyl(methyl)amino]benzoate
PubChem CID112578270
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Nameethyl 3-amino-2-[cyclopropylmethyl(methyl)amino]benzoate
SMILESCCOC(=O)c1cccc(N)c1N(C)CC1CC1
InChIInChI=1S/C14H20N2O2/c1-3-18-14(17)11-5-4-6-12(15)13(11)16(2)9-10-7-8-10/h4-6,10H,3,7-9,15H2,1-2H3
InChIKeyHQQSPOMRPNERKH-UHFFFAOYSA-N
XLogP2.29
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-amino-2-[methyl(oxan-3-ylmethyl)amino]benzoate
CID 115935039
ethyl 3-amino-2-[cyclopropylmethyl(ethyl)amino]benzoate
CID 112579017
ethyl 3-amino-2-[cyclohexyl(methyl)amino]benzoate
CID 115933967
ethyl 3-amino-2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]benzoate
CID 113476165
methyl 3-amino-2-[cyclopropylmethyl(propan-2-yl)amino]benzoate
CID 112578588
ethyl 4-[cyclopropylmethyl(methyl)amino]quinoline-3-carboxylate
CID 133277761
ethyl 3-amino-2-[methyl(pyridin-3-yl)amino]benzoate
CID 115935077
ethyl 3-amino-2-[cyclopentyl(2-hydroxyethyl)amino]benzoate
CID 115934585
ethyl 3-amino-2-(4-fluoro-N-methylanilino)benzoate
CID 115934746
ethyl 3-amino-2-[methyl(pentan-2-yl)amino]benzoate
CID 112578209
ethyl 4-amino-3-[cyclopropylmethyl(methyl)amino]benzoate
CID 82785823
ethyl 2-[cyclopentylmethyl(methyl)amino]pyridine-3-carboxylate
CID 133469103

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-2-[cyclopropylmethyl(methyl)amino]benzoate?
The IUPAC name of ethyl 3-amino-2-[cyclopropylmethyl(methyl)amino]benzoate (CID 112578270) is ethyl 3-amino-2-[cyclopropylmethyl(methyl)amino]benzoate.
What is the SMILES notation for ethyl 3-amino-2-[cyclopropylmethyl(methyl)amino]benzoate?
The canonical SMILES for ethyl 3-amino-2-[cyclopropylmethyl(methyl)amino]benzoate is CCOC(=O)c1cccc(N)c1N(C)CC1CC1.
What is the InChIKey of ethyl 3-amino-2-[cyclopropylmethyl(methyl)amino]benzoate?
The InChIKey is HQQSPOMRPNERKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-3-18-14(17)11-5-4-6-12(15)13(11)16(2)9-10-7-8-10/h4-6,10H,3,7-9,15H2,1-2H3.
What are the key properties of ethyl 3-amino-2-[cyclopropylmethyl(methyl)amino]benzoate?
ethyl 3-amino-2-[cyclopropylmethyl(methyl)amino]benzoate has a molecular weight of 248.33 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-2-[cyclopropylmethyl(methyl)amino]benzoate is sourced from PubChem (CID 112578270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).