2-[1-(dimethylamino)ethyl]-4-ethoxybenzoate

C13H18NO3- — CID 22299754

IUPAC2-[1-(dimethylamino)ethyl]-4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)[O-])c(C(C)N(C)C)c1
InChIInChI=1S/C13H19NO3/c1-5-17-10-6-7-11(13(15)16)12(8-10)9(2)14(3)4/h6-9H,5H2,1-4H3,(H,15,16)/p-1
InChIKeyBAFDCHNHZXSMQR-UHFFFAOYSA-M
MW236.29 g/mol
LogP1.07
Rot. Bonds5

About 2-[1-(dimethylamino)ethyl]-4-ethoxybenzoate

2-[1-(dimethylamino)ethyl]-4-ethoxybenzoate (PubChem CID 22299754) has the molecular formula C13H18NO3- and a molecular weight of 236.29 g/mol. Its IUPAC name is 2-[1-(dimethylamino)ethyl]-4-ethoxybenzoate.

Molecular Properties

Compound Name2-[1-(dimethylamino)ethyl]-4-ethoxybenzoate
PubChem CID22299754
Molecular FormulaC13H18NO3-
Molecular Weight236.29 g/mol
Exact Mass236.13
IUPAC Name2-[1-(dimethylamino)ethyl]-4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)[O-])c(C(C)N(C)C)c1
InChIInChI=1S/C13H19NO3/c1-5-17-10-6-7-11(13(15)16)12(8-10)9(2)14(3)4/h6-9H,5H2,1-4H3,(H,15,16)/p-1
InChIKeyBAFDCHNHZXSMQR-UHFFFAOYSA-M
XLogP1.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(diethylamino)ethyl]-4-ethoxybenzoate
CID 23616381
2,4-diethoxybenzoate
CID 6951194
2-(1-bromoethyl)-4-ethoxybenzoic acid
CID 175301760
2-(2-carbamoyl-5-ethoxyphenyl)sulfanylacetate
CID 6927748
1-(2-bromo-4-ethoxyphenyl)-2-cyclopropylpropan-1-one
CID 83154667
2,4-diethoxybenzamide
CID 17145726
2-(1-chloro-2-oxopropyl)-4-ethoxybenzoic acid
CID 170837498
ethyl 2-[1-(dimethylamino)ethyl]benzoate
CID 67415343
2,2-dibromo-1-(2,4-diethoxyphenyl)ethanone
CID 166607863
4-ethoxy-N'-(4-ethoxy-2-hydroxybenzoyl)-2-hydroxybenzohydrazide
CID 20557201
4-butoxy-2-fluorobenzoate
CID 7015592
1-(2-bromo-4-ethoxyphenyl)-2,2,2-trifluoroethanone
CID 81429202

Frequently Asked Questions

What is the IUPAC name of 2-[1-(dimethylamino)ethyl]-4-ethoxybenzoate?
The IUPAC name of 2-[1-(dimethylamino)ethyl]-4-ethoxybenzoate (CID 22299754) is 2-[1-(dimethylamino)ethyl]-4-ethoxybenzoate.
What is the SMILES notation for 2-[1-(dimethylamino)ethyl]-4-ethoxybenzoate?
The canonical SMILES for 2-[1-(dimethylamino)ethyl]-4-ethoxybenzoate is CCOc1ccc(C(=O)[O-])c(C(C)N(C)C)c1.
What is the InChIKey of 2-[1-(dimethylamino)ethyl]-4-ethoxybenzoate?
The InChIKey is BAFDCHNHZXSMQR-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H19NO3/c1-5-17-10-6-7-11(13(15)16)12(8-10)9(2)14(3)4/h6-9H,5H2,1-4H3,(H,15,16)/p-1.
What are the key properties of 2-[1-(dimethylamino)ethyl]-4-ethoxybenzoate?
2-[1-(dimethylamino)ethyl]-4-ethoxybenzoate has a molecular weight of 236.29 g/mol, XLogP of 1.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(dimethylamino)ethyl]-4-ethoxybenzoate is sourced from PubChem (CID 22299754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).