4-[[(2-chloro-6-morpholin-4-ylphenyl)methylamino]methyl]benzoic acid

C19H21ClN2O3 — CID 122036032

IUPAC4-[[(2-chloro-6-morpholin-4-ylphenyl)methylamino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCc2c(Cl)cccc2N2CCOCC2)cc1
InChIInChI=1S/C19H21ClN2O3/c20-17-2-1-3-18(22-8-10-25-11-9-22)16(17)13-21-12-14-4-6-15(7-5-14)19(23)24/h1-7,21H,8-13H2,(H,23,24)
InChIKeySZYLICJFIOJNSK-UHFFFAOYSA-N
MW360.84 g/mol
LogP3.16
Rot. Bonds6

About 4-[[(2-chloro-6-morpholin-4-ylphenyl)methylamino]methyl]benzoic acid

4-[[(2-chloro-6-morpholin-4-ylphenyl)methylamino]methyl]benzoic acid (PubChem CID 122036032) has the molecular formula C19H21ClN2O3 and a molecular weight of 360.84 g/mol. Its IUPAC name is 4-[[(2-chloro-6-morpholin-4-ylphenyl)methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(2-chloro-6-morpholin-4-ylphenyl)methylamino]methyl]benzoic acid
PubChem CID122036032
Molecular FormulaC19H21ClN2O3
Molecular Weight360.84 g/mol
Exact Mass360.12
IUPAC Name4-[[(2-chloro-6-morpholin-4-ylphenyl)methylamino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCc2c(Cl)cccc2N2CCOCC2)cc1
InChIInChI=1S/C19H21ClN2O3/c20-17-2-1-3-18(22-8-10-25-11-9-22)16(17)13-21-12-14-4-6-15(7-5-14)19(23)24/h1-7,21H,8-13H2,(H,23,24)
InChIKeySZYLICJFIOJNSK-UHFFFAOYSA-N
XLogP3.16
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.84
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(2-chloro-6-morpholin-4-ylphenyl)methylamino]methyl]-2-ethylbutanoic acid
CID 122128310
N-[(2-chloro-6-morpholin-4-ylphenyl)methyl]propan-1-amine
CID 43280316
1-(2-tert-butyl-1,3-thiazol-4-yl)-N-[(2-chloro-6-morpholin-4-ylphenyl)methyl]methanamine
CID 126812283
4-[[[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]amino]methyl]benzoic acid
CID 122030156
4-[3-chloro-2-(chloromethyl)phenyl]morpholine
CID 28946203
3-[[(2-morpholin-4-ylphenyl)methylamino]methyl]benzoic acid
CID 120509971
4-[(2-morpholin-4-ylethylamino)methyl]benzoic acid;dihydrochloride
CID 17159786
4-[[(4-chlorophenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 6458865
N-[[2-chloro-6-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]ethanamine
CID 54977416
2-[[(2-chloro-6-pyrrolidin-1-ylphenyl)methylamino]methyl]-4-methylpentanoic acid
CID 122073263
5-[(2,6-dichlorophenyl)methylamino]-2-morpholin-4-ylbenzoate
CID 7326704
4-[[(2,6-dichlorophenyl)methylamino]methyl]phenol
CID 115603316

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-chloro-6-morpholin-4-ylphenyl)methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[(2-chloro-6-morpholin-4-ylphenyl)methylamino]methyl]benzoic acid (CID 122036032) is 4-[[(2-chloro-6-morpholin-4-ylphenyl)methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(2-chloro-6-morpholin-4-ylphenyl)methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[(2-chloro-6-morpholin-4-ylphenyl)methylamino]methyl]benzoic acid is O=C(O)c1ccc(CNCc2c(Cl)cccc2N2CCOCC2)cc1.
What is the InChIKey of 4-[[(2-chloro-6-morpholin-4-ylphenyl)methylamino]methyl]benzoic acid?
The InChIKey is SZYLICJFIOJNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O3/c20-17-2-1-3-18(22-8-10-25-11-9-22)16(17)13-21-12-14-4-6-15(7-5-14)19(23)24/h1-7,21H,8-13H2,(H,23,24).
What are the key properties of 4-[[(2-chloro-6-morpholin-4-ylphenyl)methylamino]methyl]benzoic acid?
4-[[(2-chloro-6-morpholin-4-ylphenyl)methylamino]methyl]benzoic acid has a molecular weight of 360.84 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-chloro-6-morpholin-4-ylphenyl)methylamino]methyl]benzoic acid is sourced from PubChem (CID 122036032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).