4-[[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]methyl]benzoic acid;hydrochloride

C24H26ClNO4 — CID 17294229

IUPAC4-[[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]methyl]benzoic acid;hydrochloride
SMILESCOc1cc(CNCc2ccc(C(=O)O)cc2)ccc1OCc1ccccc1C.Cl
InChIInChI=1S/C24H25NO4.ClH/c1-17-5-3-4-6-21(17)16-29-22-12-9-19(13-23(22)28-2)15-25-14-18-7-10-20(11-8-18)24(26)27;/h3-13,25H,14-16H2,1-2H3,(H,26,27);1H
InChIKeyLYMXMJBOLCUHFM-UHFFFAOYSA-N
MW427.93 g/mol
LogP4.99
Rot. Bonds9

About 4-[[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]methyl]benzoic acid;hydrochloride

4-[[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]methyl]benzoic acid;hydrochloride (PubChem CID 17294229) has the molecular formula C24H26ClNO4 and a molecular weight of 427.93 g/mol. Its IUPAC name is 4-[[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]methyl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]methyl]benzoic acid;hydrochloride
PubChem CID17294229
Molecular FormulaC24H26ClNO4
Molecular Weight427.93 g/mol
Exact Mass427.16
IUPAC Name4-[[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]methyl]benzoic acid;hydrochloride
SMILESCOc1cc(CNCc2ccc(C(=O)O)cc2)ccc1OCc1ccccc1C.Cl
InChIInChI=1S/C24H25NO4.ClH/c1-17-5-3-4-6-21(17)16-29-22-12-9-19(13-23(22)28-2)15-25-14-18-7-10-20(11-8-18)24(26)27;/h3-13,25H,14-16H2,1-2H3,(H,26,27);1H
InChIKeyLYMXMJBOLCUHFM-UHFFFAOYSA-N
XLogP4.99
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.93
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]methyl]benzoic acid;hydrochloride with MolForge

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Related Compounds

N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)methanamine
CID 4724176
2-[2-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]ethylamino]ethanol;dihydrochloride
CID 17294316
N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-2-methylpropan-1-amine
CID 4719506
4-[[(2-methylphenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 6459710
1-(1,3-benzodioxol-5-yl)-N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]methanamine
CID 4719538
N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine;hydrochloride
CID 17210568
1-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-N-(pyridin-3-ylmethyl)methanamine
CID 2997399
4-[[(2-methylphenyl)methylamino]methyl]benzoic acid
CID 3471032
2-chloro-4-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]benzoic acid
CID 17059764
4-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbenzoic acid
CID 17059044
4-[[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]methyl]benzoic acid
CID 4719760
N',N'-diethyl-N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]ethane-1,2-diamine
CID 4719869

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]methyl]benzoic acid;hydrochloride?
The IUPAC name of 4-[[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]methyl]benzoic acid;hydrochloride (CID 17294229) is 4-[[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]methyl]benzoic acid;hydrochloride.
What is the SMILES notation for 4-[[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]methyl]benzoic acid;hydrochloride?
The canonical SMILES for 4-[[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]methyl]benzoic acid;hydrochloride is COc1cc(CNCc2ccc(C(=O)O)cc2)ccc1OCc1ccccc1C.Cl.
What is the InChIKey of 4-[[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]methyl]benzoic acid;hydrochloride?
The InChIKey is LYMXMJBOLCUHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO4.ClH/c1-17-5-3-4-6-21(17)16-29-22-12-9-19(13-23(22)28-2)15-25-14-18-7-10-20(11-8-18)24(26)27;/h3-13,25H,14-16H2,1-2H3,(H,26,27);1H.
What are the key properties of 4-[[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]methyl]benzoic acid;hydrochloride?
4-[[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]methyl]benzoic acid;hydrochloride has a molecular weight of 427.93 g/mol, XLogP of 4.99, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]methyl]benzoic acid;hydrochloride is sourced from PubChem (CID 17294229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).