4-methyl-2-[[2-[(2-methylphenyl)methoxy]phenyl]methylamino]pentanoic acid

C21H27NO3 — CID 66528381

IUPAC4-methyl-2-[[2-[(2-methylphenyl)methoxy]phenyl]methylamino]pentanoic acid
SMILESCc1ccccc1COc1ccccc1CNC(CC(C)C)C(=O)O
InChIInChI=1S/C21H27NO3/c1-15(2)12-19(21(23)24)22-13-17-9-6-7-11-20(17)25-14-18-10-5-4-8-16(18)3/h4-11,15,19,22H,12-14H2,1-3H3,(H,23,24)
InChIKeyYBOMRUHKVJBYJP-UHFFFAOYSA-N
MW341.45 g/mol
LogP4.16
Rot. Bonds9

About 4-methyl-2-[[2-[(2-methylphenyl)methoxy]phenyl]methylamino]pentanoic acid

4-methyl-2-[[2-[(2-methylphenyl)methoxy]phenyl]methylamino]pentanoic acid (PubChem CID 66528381) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is 4-methyl-2-[[2-[(2-methylphenyl)methoxy]phenyl]methylamino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[[2-[(2-methylphenyl)methoxy]phenyl]methylamino]pentanoic acid
PubChem CID66528381
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name4-methyl-2-[[2-[(2-methylphenyl)methoxy]phenyl]methylamino]pentanoic acid
SMILESCc1ccccc1COc1ccccc1CNC(CC(C)C)C(=O)O
InChIInChI=1S/C21H27NO3/c1-15(2)12-19(21(23)24)22-13-17-9-6-7-11-20(17)25-14-18-10-5-4-8-16(18)3/h4-11,15,19,22H,12-14H2,1-3H3,(H,23,24)
InChIKeyYBOMRUHKVJBYJP-UHFFFAOYSA-N
XLogP4.16
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-2-[[2-[(2-methylphenyl)methoxy]naphthalen-1-yl]methylamino]pentanoic acid
CID 66528178
2-[[2-[(2,6-dichlorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid
CID 66528396
4-methyl-2-[[3-[(2-methylphenyl)methoxy]phenyl]methylamino]pentanoic acid
CID 66528160
(1S)-N-[[2-[(2-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine
CID 51990570
2-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-4-methylpentanoic acid
CID 66527077
2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid
CID 66527664
2-[[(1-carboxy-3-methylbutyl)amino]methyl]benzoic acid
CID 66527773
2-[(2-ethoxyphenyl)methylamino]-N,N,4-trimethylpentanamide
CID 43674958
(2S)-2-[(2,5-dimethylphenyl)methylamino]-4-methylpentanoic acid
CID 120510814
methyl (2R)-2-[(2-methoxyphenyl)methylamino]-4-methylpentanoate
CID 101125242
methyl 4-methyl-2-[(2-prop-2-ynoxyphenyl)methylamino]pentanoate
CID 43688899
(2R)-2-[[5-chloro-2-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51996020

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[2-[(2-methylphenyl)methoxy]phenyl]methylamino]pentanoic acid?
The IUPAC name of 4-methyl-2-[[2-[(2-methylphenyl)methoxy]phenyl]methylamino]pentanoic acid (CID 66528381) is 4-methyl-2-[[2-[(2-methylphenyl)methoxy]phenyl]methylamino]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[[2-[(2-methylphenyl)methoxy]phenyl]methylamino]pentanoic acid?
The canonical SMILES for 4-methyl-2-[[2-[(2-methylphenyl)methoxy]phenyl]methylamino]pentanoic acid is Cc1ccccc1COc1ccccc1CNC(CC(C)C)C(=O)O.
What is the InChIKey of 4-methyl-2-[[2-[(2-methylphenyl)methoxy]phenyl]methylamino]pentanoic acid?
The InChIKey is YBOMRUHKVJBYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3/c1-15(2)12-19(21(23)24)22-13-17-9-6-7-11-20(17)25-14-18-10-5-4-8-16(18)3/h4-11,15,19,22H,12-14H2,1-3H3,(H,23,24).
What are the key properties of 4-methyl-2-[[2-[(2-methylphenyl)methoxy]phenyl]methylamino]pentanoic acid?
4-methyl-2-[[2-[(2-methylphenyl)methoxy]phenyl]methylamino]pentanoic acid has a molecular weight of 341.45 g/mol, XLogP of 4.16, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[2-[(2-methylphenyl)methoxy]phenyl]methylamino]pentanoic acid is sourced from PubChem (CID 66528381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).