4-[4-(2-aminoethoxy)-3,5-dimethylphenyl]-3-methoxybenzoic acid

C18H21NO4 — CID 142932407

IUPAC4-[4-(2-aminoethoxy)-3,5-dimethylphenyl]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1-c1cc(C)c(OCCN)c(C)c1
InChIInChI=1S/C18H21NO4/c1-11-8-14(9-12(2)17(11)23-7-6-19)15-5-4-13(18(20)21)10-16(15)22-3/h4-5,8-10H,6-7,19H2,1-3H3,(H,20,21)
InChIKeyCVNNXWXDKHBADR-UHFFFAOYSA-N
MW315.37 g/mol
LogP3.01
Rot. Bonds6

About 4-[4-(2-aminoethoxy)-3,5-dimethylphenyl]-3-methoxybenzoic acid

4-[4-(2-aminoethoxy)-3,5-dimethylphenyl]-3-methoxybenzoic acid (PubChem CID 142932407) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is 4-[4-(2-aminoethoxy)-3,5-dimethylphenyl]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[4-(2-aminoethoxy)-3,5-dimethylphenyl]-3-methoxybenzoic acid
PubChem CID142932407
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name4-[4-(2-aminoethoxy)-3,5-dimethylphenyl]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1-c1cc(C)c(OCCN)c(C)c1
InChIInChI=1S/C18H21NO4/c1-11-8-14(9-12(2)17(11)23-7-6-19)15-5-4-13(18(20)21)10-16(15)22-3/h4-5,8-10H,6-7,19H2,1-3H3,(H,20,21)
InChIKeyCVNNXWXDKHBADR-UHFFFAOYSA-N
XLogP3.01
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[4-(2-aminoethoxy)-3,5-dimethylphenyl]-3-methoxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-aminoethoxy)-3,5-dimethylphenyl]-3-methoxybenzoic acid?
The IUPAC name of 4-[4-(2-aminoethoxy)-3,5-dimethylphenyl]-3-methoxybenzoic acid (CID 142932407) is 4-[4-(2-aminoethoxy)-3,5-dimethylphenyl]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[4-(2-aminoethoxy)-3,5-dimethylphenyl]-3-methoxybenzoic acid?
The canonical SMILES for 4-[4-(2-aminoethoxy)-3,5-dimethylphenyl]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1-c1cc(C)c(OCCN)c(C)c1.
What is the InChIKey of 4-[4-(2-aminoethoxy)-3,5-dimethylphenyl]-3-methoxybenzoic acid?
The InChIKey is CVNNXWXDKHBADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-11-8-14(9-12(2)17(11)23-7-6-19)15-5-4-13(18(20)21)10-16(15)22-3/h4-5,8-10H,6-7,19H2,1-3H3,(H,20,21).
What are the key properties of 4-[4-(2-aminoethoxy)-3,5-dimethylphenyl]-3-methoxybenzoic acid?
4-[4-(2-aminoethoxy)-3,5-dimethylphenyl]-3-methoxybenzoic acid has a molecular weight of 315.37 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-aminoethoxy)-3,5-dimethylphenyl]-3-methoxybenzoic acid is sourced from PubChem (CID 142932407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).