4-[4-[(2-ethoxyphenyl)methylamino]phenyl]butanoic acid

C19H23NO3 — CID 21037057

IUPAC4-[4-[(2-ethoxyphenyl)methylamino]phenyl]butanoic acid
SMILESCCOc1ccccc1CNc1ccc(CCCC(=O)O)cc1
InChIInChI=1S/C19H23NO3/c1-2-23-18-8-4-3-7-16(18)14-20-17-12-10-15(11-13-17)6-5-9-19(21)22/h3-4,7-8,10-13,20H,2,5-6,9,14H2,1H3,(H,21,22)
InChIKeyCYBSQJCFQMHYQT-UHFFFAOYSA-N
MW313.40 g/mol
LogP4.10
Rot. Bonds9

About 4-[4-[(2-ethoxyphenyl)methylamino]phenyl]butanoic acid

4-[4-[(2-ethoxyphenyl)methylamino]phenyl]butanoic acid (PubChem CID 21037057) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is 4-[4-[(2-ethoxyphenyl)methylamino]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-[(2-ethoxyphenyl)methylamino]phenyl]butanoic acid
PubChem CID21037057
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name4-[4-[(2-ethoxyphenyl)methylamino]phenyl]butanoic acid
SMILESCCOc1ccccc1CNc1ccc(CCCC(=O)O)cc1
InChIInChI=1S/C19H23NO3/c1-2-23-18-8-4-3-7-16(18)14-20-17-12-10-15(11-13-17)6-5-9-19(21)22/h3-4,7-8,10-13,20H,2,5-6,9,14H2,1H3,(H,21,22)
InChIKeyCYBSQJCFQMHYQT-UHFFFAOYSA-N
XLogP4.10
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-[(2-ethoxyphenyl)methyl]aniline
CID 900682
2-[2-(anilinomethyl)phenoxy]acetic acid
CID 126116290
N-[(2-methoxyphenyl)methyl]-4-pentylaniline
CID 28510048
3-[[2-(2-ethoxyphenyl)acetyl]amino]propanoic acid
CID 68548212
N-[(2-methoxyphenyl)methyl]-4-propylaniline
CID 29045646
4-(4-ethoxynaphthalen-1-yl)butanoic acid
CID 82263167
3-[3-(2-ethoxyphenyl)propanoylamino]propanoic acid
CID 43170647
4-[[2-(anilinomethyl)phenoxy]methyl]benzoic acid
CID 126125704
methyl 3-[(2-ethoxyphenyl)methylamino]benzoate
CID 43217510
4-ethoxy-N-[(2-propoxyphenyl)methyl]aniline
CID 39386882
4-(4-ethoxy-3-methoxyphenyl)butanoic acid
CID 82265678
4-(4-ethoxy-3-fluorophenyl)butanoic acid
CID 95447270

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-ethoxyphenyl)methylamino]phenyl]butanoic acid?
The IUPAC name of 4-[4-[(2-ethoxyphenyl)methylamino]phenyl]butanoic acid (CID 21037057) is 4-[4-[(2-ethoxyphenyl)methylamino]phenyl]butanoic acid.
What is the SMILES notation for 4-[4-[(2-ethoxyphenyl)methylamino]phenyl]butanoic acid?
The canonical SMILES for 4-[4-[(2-ethoxyphenyl)methylamino]phenyl]butanoic acid is CCOc1ccccc1CNc1ccc(CCCC(=O)O)cc1.
What is the InChIKey of 4-[4-[(2-ethoxyphenyl)methylamino]phenyl]butanoic acid?
The InChIKey is CYBSQJCFQMHYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3/c1-2-23-18-8-4-3-7-16(18)14-20-17-12-10-15(11-13-17)6-5-9-19(21)22/h3-4,7-8,10-13,20H,2,5-6,9,14H2,1H3,(H,21,22).
What are the key properties of 4-[4-[(2-ethoxyphenyl)methylamino]phenyl]butanoic acid?
4-[4-[(2-ethoxyphenyl)methylamino]phenyl]butanoic acid has a molecular weight of 313.40 g/mol, XLogP of 4.10, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-ethoxyphenyl)methylamino]phenyl]butanoic acid is sourced from PubChem (CID 21037057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).