3-[[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylamino]methyl]benzoic acid

C18H21NO5 — CID 122030518

IUPAC3-[[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylamino]methyl]benzoic acid
SMILESCOc1cc(CNCc2cccc(C(=O)O)c2)ccc1OCCO
InChIInChI=1S/C18H21NO5/c1-23-17-10-14(5-6-16(17)24-8-7-20)12-19-11-13-3-2-4-15(9-13)18(21)22/h2-6,9-10,19-20H,7-8,11-12H2,1H3,(H,21,22)
InChIKeyHSBZOSPHLCQIEH-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.05
Rot. Bonds9

About 3-[[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylamino]methyl]benzoic acid

3-[[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylamino]methyl]benzoic acid (PubChem CID 122030518) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is 3-[[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylamino]methyl]benzoic acid
PubChem CID122030518
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Name3-[[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylamino]methyl]benzoic acid
SMILESCOc1cc(CNCc2cccc(C(=O)O)c2)ccc1OCCO
InChIInChI=1S/C18H21NO5/c1-23-17-10-14(5-6-16(17)24-8-7-20)12-19-11-13-3-2-4-15(9-13)18(21)22/h2-6,9-10,19-20H,7-8,11-12H2,1H3,(H,21,22)
InChIKeyHSBZOSPHLCQIEH-UHFFFAOYSA-N
XLogP2.05
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylamino]methyl]benzoic acid with MolForge

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Related Compounds

2-[2-methoxy-4-[[(2-methoxyphenyl)methylamino]methyl]phenoxy]ethanol
CID 17208366
(2R)-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylamino]propanoic acid
CID 95003448
2-[4-[(furan-2-ylmethylamino)methyl]-2-methoxyphenoxy]ethanol;hydrochloride
CID 17213191
2-[2-methoxy-4-[[(2,4,6-trimethylphenyl)methylamino]methyl]phenoxy]ethanol
CID 110897097
2-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]ethanol;hydrochloride
CID 17333168
3-methoxy-4-(2-phenylethoxy)benzoic acid
CID 18070578
3-[[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]methyl]benzoic acid
CID 120509977
3-[[[4-(3,5-dimethoxyphenoxy)phenyl]methylamino]methyl]benzoic acid
CID 166380700
4-[3-(4-carboxy-2-methoxyphenoxy)propoxy]-3-methoxybenzoic acid
CID 11132553
4-[5-(4-carboxy-2-methoxyphenoxy)pentoxy]-3-methoxybenzoic acid
CID 15329160
2-[2-methoxy-4-[(2-methylbutan-2-ylamino)methyl]phenoxy]ethanol
CID 17211061
3-[[(2-methoxy-3-pyridinyl)methylamino]methyl]benzoic acid
CID 103230071

Frequently Asked Questions

What is the IUPAC name of 3-[[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylamino]methyl]benzoic acid?
The IUPAC name of 3-[[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylamino]methyl]benzoic acid (CID 122030518) is 3-[[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylamino]methyl]benzoic acid is COc1cc(CNCc2cccc(C(=O)O)c2)ccc1OCCO.
What is the InChIKey of 3-[[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylamino]methyl]benzoic acid?
The InChIKey is HSBZOSPHLCQIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5/c1-23-17-10-14(5-6-16(17)24-8-7-20)12-19-11-13-3-2-4-15(9-13)18(21)22/h2-6,9-10,19-20H,7-8,11-12H2,1H3,(H,21,22).
What are the key properties of 3-[[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylamino]methyl]benzoic acid?
3-[[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylamino]methyl]benzoic acid has a molecular weight of 331.37 g/mol, XLogP of 2.05, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylamino]methyl]benzoic acid is sourced from PubChem (CID 122030518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).