ethyl 4-amino-3-[cyclopropylmethyl(methyl)amino]benzoate

C14H20N2O2 — CID 82785823

IUPACethyl 4-amino-3-[cyclopropylmethyl(methyl)amino]benzoate
SMILESCCOC(=O)c1ccc(N)c(N(C)CC2CC2)c1
InChIInChI=1S/C14H20N2O2/c1-3-18-14(17)11-6-7-12(15)13(8-11)16(2)9-10-4-5-10/h6-8,10H,3-5,9,15H2,1-2H3
InChIKeyNKCGTMCQLCOJRW-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.29
Rot. Bonds5

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

ethyl 4-amino-3-[cyclopropylmethyl(methyl)amino]benzoate (PubChem CID 82785823) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is ethyl 4-amino-3-[cyclopropylmethyl(methyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-amino-3-[cyclopropylmethyl(methyl)amino]benzoate
PubChem CID82785823
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Nameethyl 4-amino-3-[cyclopropylmethyl(methyl)amino]benzoate
SMILESCCOC(=O)c1ccc(N)c(N(C)CC2CC2)c1
InChIInChI=1S/C14H20N2O2/c1-3-18-14(17)11-6-7-12(15)13(8-11)16(2)9-10-4-5-10/h6-8,10H,3-5,9,15H2,1-2H3
InChIKeyNKCGTMCQLCOJRW-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 4-amino-3-[methyl(2-methylsulfanylethyl)amino]benzoate
CID 112663470
ethyl 4-amino-3-[methyl(3-methylbutyl)amino]benzoate
CID 82785472
methyl 4-amino-3-[cyclopropylmethyl(ethyl)amino]benzoate
CID 82796178
ethyl 4-amino-3-[methyl(3,3,3-trifluoropropyl)amino]benzoate
CID 82795723
ethyl 4-amino-3-[(1-chloro-1-sulfanylethyl)-methylamino]benzoate
CID 148571912
ethyl 4-amino-3-[(1,1-dioxothiolan-3-yl)-methylamino]benzoate
CID 82777787
ethyl 4-amino-3-[(2-hydroxy-3-methoxypropyl)-methylamino]benzoate
CID 82785489
ethyl 4-amino-3-[4-(dimethylamino)piperidin-1-yl]benzoate
CID 82777264
methyl 3-amino-4-[cyclopentylmethyl(methyl)amino]benzoate
CID 55250036
ethyl 3-amino-2-[cyclopropylmethyl(methyl)amino]benzoate
CID 112578270
ethyl 4-amino-3-[3,3-dimethylbutan-2-yl(methyl)amino]benzoate
CID 82785674
ethyl 3-amino-4-[(4-aminocyclohexyl)methyl]benzoate
CID 157128896

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-3-[cyclopropylmethyl(methyl)amino]benzoate?
The IUPAC name of ethyl 4-amino-3-[cyclopropylmethyl(methyl)amino]benzoate (CID 82785823) is ethyl 4-amino-3-[cyclopropylmethyl(methyl)amino]benzoate.
What is the SMILES notation for ethyl 4-amino-3-[cyclopropylmethyl(methyl)amino]benzoate?
The canonical SMILES for ethyl 4-amino-3-[cyclopropylmethyl(methyl)amino]benzoate is CCOC(=O)c1ccc(N)c(N(C)CC2CC2)c1.
What is the InChIKey of ethyl 4-amino-3-[cyclopropylmethyl(methyl)amino]benzoate?
The InChIKey is NKCGTMCQLCOJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-3-18-14(17)11-6-7-12(15)13(8-11)16(2)9-10-4-5-10/h6-8,10H,3-5,9,15H2,1-2H3.
What are the key properties of ethyl 4-amino-3-[cyclopropylmethyl(methyl)amino]benzoate?
ethyl 4-amino-3-[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 4-amino-3-[cyclopropylmethyl(methyl)amino]benzoate is sourced from PubChem (CID 82785823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).