4-[(4-methoxy-3-phenylmethoxyphenyl)methylamino]-2,2-dimethylbutanoic acid

C21H27NO4 — CID 122126712

IUPAC4-[(4-methoxy-3-phenylmethoxyphenyl)methylamino]-2,2-dimethylbutanoic acid
SMILESCOc1ccc(CNCCC(C)(C)C(=O)O)cc1OCc1ccccc1
InChIInChI=1S/C21H27NO4/c1-21(2,20(23)24)11-12-22-14-17-9-10-18(25-3)19(13-17)26-15-16-7-5-4-6-8-16/h4-10,13,22H,11-12,14-15H2,1-3H3,(H,23,24)
InChIKeyOZFGZJPKBWVPCM-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.86
Rot. Bonds10

About 4-[(4-methoxy-3-phenylmethoxyphenyl)methylamino]-2,2-dimethylbutanoic acid

4-[(4-methoxy-3-phenylmethoxyphenyl)methylamino]-2,2-dimethylbutanoic acid (PubChem CID 122126712) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is 4-[(4-methoxy-3-phenylmethoxyphenyl)methylamino]-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[(4-methoxy-3-phenylmethoxyphenyl)methylamino]-2,2-dimethylbutanoic acid
PubChem CID122126712
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Name4-[(4-methoxy-3-phenylmethoxyphenyl)methylamino]-2,2-dimethylbutanoic acid
SMILESCOc1ccc(CNCCC(C)(C)C(=O)O)cc1OCc1ccccc1
InChIInChI=1S/C21H27NO4/c1-21(2,20(23)24)11-12-22-14-17-9-10-18(25-3)19(13-17)26-15-16-7-5-4-6-8-16/h4-10,13,22H,11-12,14-15H2,1-3H3,(H,23,24)
InChIKeyOZFGZJPKBWVPCM-UHFFFAOYSA-N
XLogP3.86
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]butane-1,4-diamine
CID 57403137
3,4-dimethoxy-N-[2-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]ethyl]benzamide
CID 4309421
4-[(3-ethoxy-4-propoxyphenyl)methylamino]-2,2-dimethylbutanoic acid
CID 122126744
4-[(4-ethoxy-3,5-dimethoxyphenyl)methylamino]-2,2-dimethylbutanoic acid
CID 122126903
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 4718175
N-[(3,4-dimethoxyphenyl)methyl]-2-phenylethanamine;oxalic acid
CID 17367645
4-[[2-(2-methoxyphenyl)pyrimidin-5-yl]methylamino]-2,2-dimethylbutanoic acid
CID 122127500
N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-phenylethanamine
CID 4719341
3-[(3,4-dimethoxyphenyl)methylamino]-2-hydroxy-2-methylpropanoic acid
CID 104643968
methyl 5-(butylaminomethyl)-2-phenylmethoxybenzoate
CID 171385082
4-[(3-ethylsulfanylphenyl)methylamino]-2,2-dimethylbutanoic acid
CID 122127294
4-[(3,5-dimethoxyphenyl)methylamino]-2,2-dimethylbutanoic acid
CID 122126734

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxy-3-phenylmethoxyphenyl)methylamino]-2,2-dimethylbutanoic acid?
The IUPAC name of 4-[(4-methoxy-3-phenylmethoxyphenyl)methylamino]-2,2-dimethylbutanoic acid (CID 122126712) is 4-[(4-methoxy-3-phenylmethoxyphenyl)methylamino]-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-[(4-methoxy-3-phenylmethoxyphenyl)methylamino]-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-[(4-methoxy-3-phenylmethoxyphenyl)methylamino]-2,2-dimethylbutanoic acid is COc1ccc(CNCCC(C)(C)C(=O)O)cc1OCc1ccccc1.
What is the InChIKey of 4-[(4-methoxy-3-phenylmethoxyphenyl)methylamino]-2,2-dimethylbutanoic acid?
The InChIKey is OZFGZJPKBWVPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4/c1-21(2,20(23)24)11-12-22-14-17-9-10-18(25-3)19(13-17)26-15-16-7-5-4-6-8-16/h4-10,13,22H,11-12,14-15H2,1-3H3,(H,23,24).
What are the key properties of 4-[(4-methoxy-3-phenylmethoxyphenyl)methylamino]-2,2-dimethylbutanoic acid?
4-[(4-methoxy-3-phenylmethoxyphenyl)methylamino]-2,2-dimethylbutanoic acid has a molecular weight of 357.45 g/mol, XLogP of 3.86, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxy-3-phenylmethoxyphenyl)methylamino]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 122126712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).