4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylamino]-3-methylbenzoic acid

C22H20ClNO3 — CID 17059288

IUPAC4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylamino]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1NCc1cccc(OCc2ccc(Cl)cc2)c1
InChIInChI=1S/C22H20ClNO3/c1-15-11-18(22(25)26)7-10-21(15)24-13-17-3-2-4-20(12-17)27-14-16-5-8-19(23)9-6-16/h2-12,24H,13-14H2,1H3,(H,25,26)
InChIKeyCRHGCQWLZKJEAJ-UHFFFAOYSA-N
MW381.86 g/mol
LogP5.54
Rot. Bonds7

About 4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylamino]-3-methylbenzoic acid

4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylamino]-3-methylbenzoic acid (PubChem CID 17059288) has the molecular formula C22H20ClNO3 and a molecular weight of 381.86 g/mol. Its IUPAC name is 4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylamino]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylamino]-3-methylbenzoic acid
PubChem CID17059288
Molecular FormulaC22H20ClNO3
Molecular Weight381.86 g/mol
Exact Mass381.11
IUPAC Name4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylamino]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1NCc1cccc(OCc2ccc(Cl)cc2)c1
InChIInChI=1S/C22H20ClNO3/c1-15-11-18(22(25)26)7-10-21(15)24-13-17-3-2-4-20(12-17)27-14-16-5-8-19(23)9-6-16/h2-12,24H,13-14H2,1H3,(H,25,26)
InChIKeyCRHGCQWLZKJEAJ-UHFFFAOYSA-N
XLogP5.54
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.86
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-4-[[3-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]benzoic acid
CID 66539479
4-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methylbenzoic acid
CID 17059428
4-[(4-carboxyphenyl)methylamino]-3-methylbenzoic acid
CID 65348016
N-[[3-[(4-bromophenyl)methoxy]phenyl]methyl]-5-chloro-2-methylaniline
CID 126127108
N-[[3-[(4-chlorophenyl)methoxy]phenyl]methyl]-4-methylaniline
CID 23795626
3-[(3-phenylmethoxyphenyl)methylamino]benzoic acid
CID 4987566
3-[[4-[(4-chlorophenyl)methoxy]-3-methylphenyl]methylamino]benzoic acid
CID 155524951
3-[(4-chlorophenyl)methoxy]-4-methylbenzoic acid
CID 45311750
3-[[3-[(4-fluorophenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid
CID 17059349
4-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbenzoic acid
CID 17059044
4-[(4-bromo-3-fluorophenyl)methylamino]-3-methylbenzoic acid
CID 81436392
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 3-phenylmethoxybenzoate
CID 7240038

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylamino]-3-methylbenzoic acid?
The IUPAC name of 4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylamino]-3-methylbenzoic acid (CID 17059288) is 4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylamino]-3-methylbenzoic acid.
What is the SMILES notation for 4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylamino]-3-methylbenzoic acid?
The canonical SMILES for 4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylamino]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1NCc1cccc(OCc2ccc(Cl)cc2)c1.
What is the InChIKey of 4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylamino]-3-methylbenzoic acid?
The InChIKey is CRHGCQWLZKJEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClNO3/c1-15-11-18(22(25)26)7-10-21(15)24-13-17-3-2-4-20(12-17)27-14-16-5-8-19(23)9-6-16/h2-12,24H,13-14H2,1H3,(H,25,26).
What are the key properties of 4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylamino]-3-methylbenzoic acid?
4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylamino]-3-methylbenzoic acid has a molecular weight of 381.86 g/mol, XLogP of 5.54, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylamino]-3-methylbenzoic acid is sourced from PubChem (CID 17059288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).