(dimethylamino)methyl 3-ethyl-4-hydroxybenzoate

C12H17NO3 — CID 175598395

IUPAC(dimethylamino)methyl 3-ethyl-4-hydroxybenzoate
SMILESCCc1cc(C(=O)OCN(C)C)ccc1O
InChIInChI=1S/C12H17NO3/c1-4-9-7-10(5-6-11(9)14)12(15)16-8-13(2)3/h5-7,14H,4,8H2,1-3H3
InChIKeyUDJVBOQQCJOHKK-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.63
Rot. Bonds4

About (dimethylamino)methyl 3-ethyl-4-hydroxybenzoate

(dimethylamino)methyl 3-ethyl-4-hydroxybenzoate (PubChem CID 175598395) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is (dimethylamino)methyl 3-ethyl-4-hydroxybenzoate.

Molecular Properties

Compound Name(dimethylamino)methyl 3-ethyl-4-hydroxybenzoate
PubChem CID175598395
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name(dimethylamino)methyl 3-ethyl-4-hydroxybenzoate
SMILESCCc1cc(C(=O)OCN(C)C)ccc1O
InChIInChI=1S/C12H17NO3/c1-4-9-7-10(5-6-11(9)14)12(15)16-8-13(2)3/h5-7,14H,4,8H2,1-3H3
InChIKeyUDJVBOQQCJOHKK-UHFFFAOYSA-N
XLogP1.63
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(aminomethyl)-4-hydroxybenzoate;hydrochloride
CID 46786076
ethyl 4-hydroxy-3-(2-hydroxyethyl)benzoate
CID 119089114
ethyl 3-(3-ethoxy-3-oxopropyl)-4-hydroxybenzoate
CID 134641174
ethyl 3-[2-(dimethylamino)ethoxy]-4-hydroxybenzoate;hydrochloride
CID 23160711
ethyl 4-hydroxy-3-iodobenzoate
CID 11220038
3-ethyl-4-hydroxybenzoic acid;4-hydroxy-3-methylbenzoic acid
CID 70424443
ethyl 4-ethyl-3-(3-oxopropyl)benzoate
CID 134641777
1-O-amino 4-O-ethyl 2-ethylbenzene-1,4-dicarboxylate
CID 174633314
ethyl 3,4-dibutylbenzoate
CID 166060053
ethyl 4-amino-3-hydroxybenzoate
CID 12784565
[(2S)-2-methylbutyl] 3-fluoro-4-hydroxybenzoate
CID 54464410
ethyl 3-(2-cyanoethyl)-4-ethylbenzoate
CID 134642932

Frequently Asked Questions

What is the IUPAC name of (dimethylamino)methyl 3-ethyl-4-hydroxybenzoate?
The IUPAC name of (dimethylamino)methyl 3-ethyl-4-hydroxybenzoate (CID 175598395) is (dimethylamino)methyl 3-ethyl-4-hydroxybenzoate.
What is the SMILES notation for (dimethylamino)methyl 3-ethyl-4-hydroxybenzoate?
The canonical SMILES for (dimethylamino)methyl 3-ethyl-4-hydroxybenzoate is CCc1cc(C(=O)OCN(C)C)ccc1O.
What is the InChIKey of (dimethylamino)methyl 3-ethyl-4-hydroxybenzoate?
The InChIKey is UDJVBOQQCJOHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-4-9-7-10(5-6-11(9)14)12(15)16-8-13(2)3/h5-7,14H,4,8H2,1-3H3.
What are the key properties of (dimethylamino)methyl 3-ethyl-4-hydroxybenzoate?
(dimethylamino)methyl 3-ethyl-4-hydroxybenzoate has a molecular weight of 223.27 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (dimethylamino)methyl 3-ethyl-4-hydroxybenzoate is sourced from PubChem (CID 175598395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).