3-[[3-(2-phenylethoxy)propylamino]methyl]benzoic acid

C19H23NO3 — CID 122030496

IUPAC3-[[3-(2-phenylethoxy)propylamino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNCCCOCCc2ccccc2)c1
InChIInChI=1S/C19H23NO3/c21-19(22)18-9-4-8-17(14-18)15-20-11-5-12-23-13-10-16-6-2-1-3-7-16/h1-4,6-9,14,20H,5,10-13,15H2,(H,21,22)
InChIKeyNMJSSBPWJRGJEY-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.12
Rot. Bonds10

About 3-[[3-(2-phenylethoxy)propylamino]methyl]benzoic acid

3-[[3-(2-phenylethoxy)propylamino]methyl]benzoic acid (PubChem CID 122030496) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is 3-[[3-(2-phenylethoxy)propylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[3-(2-phenylethoxy)propylamino]methyl]benzoic acid
PubChem CID122030496
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name3-[[3-(2-phenylethoxy)propylamino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNCCCOCCc2ccccc2)c1
InChIInChI=1S/C19H23NO3/c21-19(22)18-9-4-8-17(14-18)15-20-11-5-12-23-13-10-16-6-2-1-3-7-16/h1-4,6-9,14,20H,5,10-13,15H2,(H,21,22)
InChIKeyNMJSSBPWJRGJEY-UHFFFAOYSA-N
XLogP3.12
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[3-(2-hydroxyethoxy)propylamino]methyl]benzamide
CID 103992655
3-[[3-(2,3-dimethylphenoxy)propylamino]methyl]benzoic acid
CID 122033632
4-[[6-(2-phenylethoxy)hexylamino]methyl]phenol
CID 174549086
3-[[2-(4-bromophenyl)ethylamino]methyl]benzoic acid
CID 115221812
3-[[2-(2-tert-butylphenoxy)ethylamino]methyl]benzoic acid
CID 122031266
3-[[3-(4-chloro-2-methylphenoxy)propylamino]methyl]benzoic acid
CID 122030641
3-[(2-cyclohexyloxyethylamino)methyl]benzoic acid
CID 103251667
3-[[3-(4-benzylpiperazin-1-yl)propylamino]methyl]benzoic acid
CID 122030247
3-amino-N-[3-(2-phenylethoxy)propyl]benzamide;hydrochloride
CID 119739690
1-[3-(2-phenylethoxy)propyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 60543843
3-[(but-3-ynylamino)methyl]benzoic acid
CID 103251109
4-[(4-phenylbutylamino)methyl]benzoic acid
CID 90095310

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2-phenylethoxy)propylamino]methyl]benzoic acid?
The IUPAC name of 3-[[3-(2-phenylethoxy)propylamino]methyl]benzoic acid (CID 122030496) is 3-[[3-(2-phenylethoxy)propylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[3-(2-phenylethoxy)propylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[3-(2-phenylethoxy)propylamino]methyl]benzoic acid is O=C(O)c1cccc(CNCCCOCCc2ccccc2)c1.
What is the InChIKey of 3-[[3-(2-phenylethoxy)propylamino]methyl]benzoic acid?
The InChIKey is NMJSSBPWJRGJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3/c21-19(22)18-9-4-8-17(14-18)15-20-11-5-12-23-13-10-16-6-2-1-3-7-16/h1-4,6-9,14,20H,5,10-13,15H2,(H,21,22).
What are the key properties of 3-[[3-(2-phenylethoxy)propylamino]methyl]benzoic acid?
3-[[3-(2-phenylethoxy)propylamino]methyl]benzoic acid has a molecular weight of 313.40 g/mol, XLogP of 3.12, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2-phenylethoxy)propylamino]methyl]benzoic acid is sourced from PubChem (CID 122030496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).