4-methyl-2-[[[3-(4-methylphenyl)phenyl]methylamino]methyl]pentanoic acid

C21H27NO2 — CID 122073126

IUPAC4-methyl-2-[[[3-(4-methylphenyl)phenyl]methylamino]methyl]pentanoic acid
SMILESCc1ccc(-c2cccc(CNCC(CC(C)C)C(=O)O)c2)cc1
InChIInChI=1S/C21H27NO2/c1-15(2)11-20(21(23)24)14-22-13-17-5-4-6-19(12-17)18-9-7-16(3)8-10-18/h4-10,12,15,20,22H,11,13-14H2,1-3H3,(H,23,24)
InChIKeyJZQGKIYLWXLOGQ-UHFFFAOYSA-N
MW325.45 g/mol
LogP4.50
Rot. Bonds8

About 4-methyl-2-[[[3-(4-methylphenyl)phenyl]methylamino]methyl]pentanoic acid

4-methyl-2-[[[3-(4-methylphenyl)phenyl]methylamino]methyl]pentanoic acid (PubChem CID 122073126) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is 4-methyl-2-[[[3-(4-methylphenyl)phenyl]methylamino]methyl]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[[[3-(4-methylphenyl)phenyl]methylamino]methyl]pentanoic acid
PubChem CID122073126
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Name4-methyl-2-[[[3-(4-methylphenyl)phenyl]methylamino]methyl]pentanoic acid
SMILESCc1ccc(-c2cccc(CNCC(CC(C)C)C(=O)O)c2)cc1
InChIInChI=1S/C21H27NO2/c1-15(2)11-20(21(23)24)14-22-13-17-5-4-6-19(12-17)18-9-7-16(3)8-10-18/h4-10,12,15,20,22H,11,13-14H2,1-3H3,(H,23,24)
InChIKeyJZQGKIYLWXLOGQ-UHFFFAOYSA-N
XLogP4.50
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[(3-ethoxyphenyl)methylamino]methyl]-4-methylpentanoic acid
CID 122073056
4-methyl-2-[[(5-phenylthiophen-2-yl)methylamino]methyl]pentanoic acid
CID 122073039
2-[[(3-cyclopentyloxyphenyl)methylamino]methyl]-4-methylpentanoic acid
CID 122073142
2-[[[3-[(4-methoxybenzoyl)amino]phenyl]methylamino]methyl]-4-methylpentanoic acid
CID 122072946
2,2-dimethyl-4-[[3-(4-methylphenyl)phenyl]methylamino]butanoic acid
CID 122127079
4-methyl-2-[[[2-methyl-3-(4-methylphenyl)propanoyl]amino]methyl]pentanoic acid
CID 120688017
2-[[(3-fluoro-5-hydroxyphenyl)methylamino]methyl]-4-methylpentanoic acid
CID 122127958
4-methyl-1-[(3-methylphenyl)methylamino]pentan-2-ol
CID 103631788
N-[(3-phenylphenyl)methyl]ethanamine
CID 54178417
(2R)-3-methyl-2-[(3-phenylphenyl)methylamino]butanoic acid
CID 99779391
2-[[[2-methoxy-5-(2-methylphenyl)phenyl]methylamino]methyl]-4-methylpentanoic acid
CID 122073380
2-[[[5-(3,4-dichlorophenyl)thiophen-2-yl]methylamino]methyl]-4-methylpentanoic acid
CID 122073105

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[[3-(4-methylphenyl)phenyl]methylamino]methyl]pentanoic acid?
The IUPAC name of 4-methyl-2-[[[3-(4-methylphenyl)phenyl]methylamino]methyl]pentanoic acid (CID 122073126) is 4-methyl-2-[[[3-(4-methylphenyl)phenyl]methylamino]methyl]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[[[3-(4-methylphenyl)phenyl]methylamino]methyl]pentanoic acid?
The canonical SMILES for 4-methyl-2-[[[3-(4-methylphenyl)phenyl]methylamino]methyl]pentanoic acid is Cc1ccc(-c2cccc(CNCC(CC(C)C)C(=O)O)c2)cc1.
What is the InChIKey of 4-methyl-2-[[[3-(4-methylphenyl)phenyl]methylamino]methyl]pentanoic acid?
The InChIKey is JZQGKIYLWXLOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO2/c1-15(2)11-20(21(23)24)14-22-13-17-5-4-6-19(12-17)18-9-7-16(3)8-10-18/h4-10,12,15,20,22H,11,13-14H2,1-3H3,(H,23,24).
What are the key properties of 4-methyl-2-[[[3-(4-methylphenyl)phenyl]methylamino]methyl]pentanoic acid?
4-methyl-2-[[[3-(4-methylphenyl)phenyl]methylamino]methyl]pentanoic acid has a molecular weight of 325.45 g/mol, XLogP of 4.50, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[[3-(4-methylphenyl)phenyl]methylamino]methyl]pentanoic acid is sourced from PubChem (CID 122073126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).