4-[(2-ethoxy-3-methoxyphenyl)methylamino]-3-methylbenzoic acid

C18H21NO4 — CID 17059596

IUPAC4-[(2-ethoxy-3-methoxyphenyl)methylamino]-3-methylbenzoic acid
SMILESCCOc1c(CNc2ccc(C(=O)O)cc2C)cccc1OC
InChIInChI=1S/C18H21NO4/c1-4-23-17-14(6-5-7-16(17)22-3)11-19-15-9-8-13(18(20)21)10-12(15)2/h5-10,19H,4,11H2,1-3H3,(H,20,21)
InChIKeyGYXWAPIMKCRGBD-UHFFFAOYSA-N
MW315.37 g/mol
LogP3.71
Rot. Bonds7

About 4-[(2-ethoxy-3-methoxyphenyl)methylamino]-3-methylbenzoic acid

4-[(2-ethoxy-3-methoxyphenyl)methylamino]-3-methylbenzoic acid (PubChem CID 17059596) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is 4-[(2-ethoxy-3-methoxyphenyl)methylamino]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[(2-ethoxy-3-methoxyphenyl)methylamino]-3-methylbenzoic acid
PubChem CID17059596
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name4-[(2-ethoxy-3-methoxyphenyl)methylamino]-3-methylbenzoic acid
SMILESCCOc1c(CNc2ccc(C(=O)O)cc2C)cccc1OC
InChIInChI=1S/C18H21NO4/c1-4-23-17-14(6-5-7-16(17)22-3)11-19-15-9-8-13(18(20)21)10-12(15)2/h5-10,19H,4,11H2,1-3H3,(H,20,21)
InChIKeyGYXWAPIMKCRGBD-UHFFFAOYSA-N
XLogP3.71
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbenzoic acid
CID 17058448
3-[(2-ethoxy-3-methoxyphenyl)methylamino]-2-methylbenzoic acid
CID 17059594
4-methoxy-3-[[3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]benzoic acid
CID 17058758
3-[(2-ethoxyphenyl)methylamino]-4-methylbenzoic acid
CID 17059260
4-[(5-bromo-2-ethoxyphenyl)methylamino]-3-methylbenzoic acid
CID 17059589
4-[[6-bromo-3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-methylbenzoic acid
CID 66544073
N-[(2-ethoxy-3-methoxyphenyl)methyl]aniline
CID 18778335
4-chloro-N-[(3-ethoxy-2-methoxyphenyl)methyl]-2-methylaniline
CID 43766538
N-[(2-ethoxy-3-methoxyphenyl)methyl]-3,5-dimethylaniline
CID 39386959
4-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbenzoic acid
CID 66544243
4-[(3-hydroxy-4-methoxyphenyl)methylamino]-3-methylbenzoic acid
CID 43736031
4-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbenzoic acid
CID 17059044

Frequently Asked Questions

What is the IUPAC name of 4-[(2-ethoxy-3-methoxyphenyl)methylamino]-3-methylbenzoic acid?
The IUPAC name of 4-[(2-ethoxy-3-methoxyphenyl)methylamino]-3-methylbenzoic acid (CID 17059596) is 4-[(2-ethoxy-3-methoxyphenyl)methylamino]-3-methylbenzoic acid.
What is the SMILES notation for 4-[(2-ethoxy-3-methoxyphenyl)methylamino]-3-methylbenzoic acid?
The canonical SMILES for 4-[(2-ethoxy-3-methoxyphenyl)methylamino]-3-methylbenzoic acid is CCOc1c(CNc2ccc(C(=O)O)cc2C)cccc1OC.
What is the InChIKey of 4-[(2-ethoxy-3-methoxyphenyl)methylamino]-3-methylbenzoic acid?
The InChIKey is GYXWAPIMKCRGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-4-23-17-14(6-5-7-16(17)22-3)11-19-15-9-8-13(18(20)21)10-12(15)2/h5-10,19H,4,11H2,1-3H3,(H,20,21).
What are the key properties of 4-[(2-ethoxy-3-methoxyphenyl)methylamino]-3-methylbenzoic acid?
4-[(2-ethoxy-3-methoxyphenyl)methylamino]-3-methylbenzoic acid has a molecular weight of 315.37 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethoxy-3-methoxyphenyl)methylamino]-3-methylbenzoic acid is sourced from PubChem (CID 17059596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).