3-[2-[[2,2-dimethylpropyl(methyl)amino]methyl]-4-methoxyphenyl]prop-2-enoic acid

C17H25NO3 — CID 77065435

IUPAC3-[2-[[2,2-dimethylpropyl(methyl)amino]methyl]-4-methoxyphenyl]prop-2-enoic acid
SMILESCOc1ccc(C=CC(=O)O)c(CN(C)CC(C)(C)C)c1
InChIInChI=1S/C17H25NO3/c1-17(2,3)12-18(4)11-14-10-15(21-5)8-6-13(14)7-9-16(19)20/h6-10H,11-12H2,1-5H3,(H,19,20)
InChIKeyQGLSHABRWFJMKC-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.27
Rot. Bonds6

About 3-[2-[[2,2-dimethylpropyl(methyl)amino]methyl]-4-methoxyphenyl]prop-2-enoic acid

3-[2-[[2,2-dimethylpropyl(methyl)amino]methyl]-4-methoxyphenyl]prop-2-enoic acid (PubChem CID 77065435) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 3-[2-[[2,2-dimethylpropyl(methyl)amino]methyl]-4-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[[2,2-dimethylpropyl(methyl)amino]methyl]-4-methoxyphenyl]prop-2-enoic acid
PubChem CID77065435
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name3-[2-[[2,2-dimethylpropyl(methyl)amino]methyl]-4-methoxyphenyl]prop-2-enoic acid
SMILESCOc1ccc(C=CC(=O)O)c(CN(C)CC(C)(C)C)c1
InChIInChI=1S/C17H25NO3/c1-17(2,3)12-18(4)11-14-10-15(21-5)8-6-13(14)7-9-16(19)20/h6-10H,11-12H2,1-5H3,(H,19,20)
InChIKeyQGLSHABRWFJMKC-UHFFFAOYSA-N
XLogP3.27
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[2-[[2,2-dimethylpropyl(methyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid
CID 76927557
3-[4-methoxy-2-[[1-methoxypropan-2-yl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 77065366
3-[2-(ethylsulfanylmethyl)-4-methoxyphenyl]prop-2-enoic acid
CID 77065362
3-[4-methoxy-2-(2-methoxyethoxymethyl)phenyl]prop-2-enoic acid
CID 77065328
3-[4-methoxy-2-(propylsulfanylmethyl)phenyl]prop-2-enoic acid
CID 77065394
(E)-4-[(2,5-dimethoxyphenyl)methyl-methylamino]but-2-enoic acid
CID 115237180
3-[4-methoxy-2-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enoic acid
CID 77065371
(E)-3-[4-methoxy-2-(pentan-2-yloxymethyl)phenyl]prop-2-enoic acid
CID 102983306
3-[[2,2-dimethylpropyl(methyl)amino]methyl]-4-methoxybenzoic acid
CID 62019167
2-(2,5-dimethoxyphenyl)acetic acid;(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoic acid
CID 70284395
3-[4-methoxy-2-(2-methylsulfonylethylsulfanylmethyl)phenyl]prop-2-enoic acid
CID 77065441
3-[4-methoxy-2-[(4-methylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 77065455

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2,2-dimethylpropyl(methyl)amino]methyl]-4-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-[[2,2-dimethylpropyl(methyl)amino]methyl]-4-methoxyphenyl]prop-2-enoic acid (CID 77065435) is 3-[2-[[2,2-dimethylpropyl(methyl)amino]methyl]-4-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[[2,2-dimethylpropyl(methyl)amino]methyl]-4-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[[2,2-dimethylpropyl(methyl)amino]methyl]-4-methoxyphenyl]prop-2-enoic acid is COc1ccc(C=CC(=O)O)c(CN(C)CC(C)(C)C)c1.
What is the InChIKey of 3-[2-[[2,2-dimethylpropyl(methyl)amino]methyl]-4-methoxyphenyl]prop-2-enoic acid?
The InChIKey is QGLSHABRWFJMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-17(2,3)12-18(4)11-14-10-15(21-5)8-6-13(14)7-9-16(19)20/h6-10H,11-12H2,1-5H3,(H,19,20).
What are the key properties of 3-[2-[[2,2-dimethylpropyl(methyl)amino]methyl]-4-methoxyphenyl]prop-2-enoic acid?
3-[2-[[2,2-dimethylpropyl(methyl)amino]methyl]-4-methoxyphenyl]prop-2-enoic acid has a molecular weight of 291.39 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[2,2-dimethylpropyl(methyl)amino]methyl]-4-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 77065435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).