4-[[(3-chlorophenyl)methyl-(3-hydroxypropyl)amino]methyl]benzoic acid

C18H20ClNO3 — CID 122029435

IUPAC4-[[(3-chlorophenyl)methyl-(3-hydroxypropyl)amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN(CCCO)Cc2cccc(Cl)c2)cc1
InChIInChI=1S/C18H20ClNO3/c19-17-4-1-3-15(11-17)13-20(9-2-10-21)12-14-5-7-16(8-6-14)18(22)23/h1,3-8,11,21H,2,9-10,12-13H2,(H,22,23)
InChIKeyGTMOTMHEDPPZSJ-UHFFFAOYSA-N
MW333.82 g/mol
LogP3.42
Rot. Bonds8

About 4-[[(3-chlorophenyl)methyl-(3-hydroxypropyl)amino]methyl]benzoic acid

4-[[(3-chlorophenyl)methyl-(3-hydroxypropyl)amino]methyl]benzoic acid (PubChem CID 122029435) has the molecular formula C18H20ClNO3 and a molecular weight of 333.82 g/mol. Its IUPAC name is 4-[[(3-chlorophenyl)methyl-(3-hydroxypropyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(3-chlorophenyl)methyl-(3-hydroxypropyl)amino]methyl]benzoic acid
PubChem CID122029435
Molecular FormulaC18H20ClNO3
Molecular Weight333.82 g/mol
Exact Mass333.11
IUPAC Name4-[[(3-chlorophenyl)methyl-(3-hydroxypropyl)amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN(CCCO)Cc2cccc(Cl)c2)cc1
InChIInChI=1S/C18H20ClNO3/c19-17-4-1-3-15(11-17)13-20(9-2-10-21)12-14-5-7-16(8-6-14)18(22)23/h1,3-8,11,21H,2,9-10,12-13H2,(H,22,23)
InChIKeyGTMOTMHEDPPZSJ-UHFFFAOYSA-N
XLogP3.42
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-chlorophenyl)methyl-(3-hydroxypropyl)amino]-2-methylpropanoic acid
CID 82327701
4-[3-[[benzyl(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
CID 68520532
2-[(3-chlorophenyl)methyl-ethylamino]ethanol
CID 60685456
4-[[[2-(3-chlorophenyl)-2-[[4-(2-phenylethyl)phenyl]methoxy]ethyl]-(9-oxodecyl)amino]methyl]benzoic acid
CID 144830150
3-[(3-chlorophenyl)methyl-(3-methoxypropyl)amino]propanoic acid
CID 82327680
3-[butyl-[(3-chlorophenyl)methyl]amino]-2-methylpropanoic acid
CID 82327706
4-[[4-[(3-chlorophenyl)methyl]-2,3-dioxopiperazin-1-yl]methyl]benzoic acid
CID 53214174
2-bromo-N-(2-bromoethyl)-N-[(3-chlorophenyl)methyl]ethanamine
CID 46934127
4-[[benzyl(2-hydroxyethyl)amino]methyl]-N-methylbenzamide
CID 111110287
3-bromo-4-[(3-chlorophenyl)methyl-methylamino]benzoic acid
CID 82800905
4-[[2-(dimethylamino)ethyl-(3-phenylpropyl)amino]methyl]benzoic acid
CID 122034298
4-[[bis(carboxymethyl)amino]methyl]benzoic acid
CID 129396565

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-chlorophenyl)methyl-(3-hydroxypropyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[(3-chlorophenyl)methyl-(3-hydroxypropyl)amino]methyl]benzoic acid (CID 122029435) is 4-[[(3-chlorophenyl)methyl-(3-hydroxypropyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(3-chlorophenyl)methyl-(3-hydroxypropyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[(3-chlorophenyl)methyl-(3-hydroxypropyl)amino]methyl]benzoic acid is O=C(O)c1ccc(CN(CCCO)Cc2cccc(Cl)c2)cc1.
What is the InChIKey of 4-[[(3-chlorophenyl)methyl-(3-hydroxypropyl)amino]methyl]benzoic acid?
The InChIKey is GTMOTMHEDPPZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO3/c19-17-4-1-3-15(11-17)13-20(9-2-10-21)12-14-5-7-16(8-6-14)18(22)23/h1,3-8,11,21H,2,9-10,12-13H2,(H,22,23).
What are the key properties of 4-[[(3-chlorophenyl)methyl-(3-hydroxypropyl)amino]methyl]benzoic acid?
4-[[(3-chlorophenyl)methyl-(3-hydroxypropyl)amino]methyl]benzoic acid has a molecular weight of 333.82 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-chlorophenyl)methyl-(3-hydroxypropyl)amino]methyl]benzoic acid is sourced from PubChem (CID 122029435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).