2,2-dimethyl-3-[4-(1-methylazepan-4-yl)phenyl]propanoic acid

C18H27NO2 — CID 117467737

IUPAC2,2-dimethyl-3-[4-(1-methylazepan-4-yl)phenyl]propanoic acid
SMILESCN1CCCC(c2ccc(CC(C)(C)C(=O)O)cc2)CC1
InChIInChI=1S/C18H27NO2/c1-18(2,17(20)21)13-14-6-8-16(9-7-14)15-5-4-11-19(3)12-10-15/h6-9,15H,4-5,10-13H2,1-3H3,(H,20,21)
InChIKeyGBZAMRAKLFDBGZ-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.54
Rot. Bonds4

About 2,2-dimethyl-3-[4-(1-methylazepan-4-yl)phenyl]propanoic acid

2,2-dimethyl-3-[4-(1-methylazepan-4-yl)phenyl]propanoic acid (PubChem CID 117467737) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 2,2-dimethyl-3-[4-(1-methylazepan-4-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[4-(1-methylazepan-4-yl)phenyl]propanoic acid
PubChem CID117467737
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name2,2-dimethyl-3-[4-(1-methylazepan-4-yl)phenyl]propanoic acid
SMILESCN1CCCC(c2ccc(CC(C)(C)C(=O)O)cc2)CC1
InChIInChI=1S/C18H27NO2/c1-18(2,17(20)21)13-14-6-8-16(9-7-14)15-5-4-11-19(3)12-10-15/h6-9,15H,4-5,10-13H2,1-3H3,(H,20,21)
InChIKeyGBZAMRAKLFDBGZ-UHFFFAOYSA-N
XLogP3.54
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-cyclobutylphenyl)-2,2-dimethylpropanoic acid
CID 117336660
2-methyl-1-[4-(1-methylazepan-4-yl)phenyl]propan-2-amine
CID 117405843
4-(1-methylazepan-4-yl)benzoic acid
CID 83841215
2-amino-3-[4-(1-methylazepan-4-yl)phenyl]propanoic acid
CID 117442921
[4-(1-methylazepan-4-yl)phenyl]methanamine
CID 83836852
[4-(1-methylpiperidin-4-yl)phenyl]methanol
CID 58229057
4-[4-(1-methylpiperidin-4-yl)phenyl]butanoic acid
CID 117408104
3-[4-[(azetidine-1-carbonylamino)methyl]phenyl]-2,2-dimethylpropanoic acid
CID 167923652
2-[4-(1-methylpiperidin-4-yl)phenyl]cyclopropane-1-carboxylic acid
CID 116988137
1-[4-(1-methylazepan-4-yl)phenyl]cyclopropan-1-ol
CID 117365932
3-[4-(1-methylpiperidin-4-yl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117461861
[4-(1-methylpiperidin-3-yl)phenyl]methanol
CID 58393220

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[4-(1-methylazepan-4-yl)phenyl]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[4-(1-methylazepan-4-yl)phenyl]propanoic acid (CID 117467737) is 2,2-dimethyl-3-[4-(1-methylazepan-4-yl)phenyl]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[4-(1-methylazepan-4-yl)phenyl]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[4-(1-methylazepan-4-yl)phenyl]propanoic acid is CN1CCCC(c2ccc(CC(C)(C)C(=O)O)cc2)CC1.
What is the InChIKey of 2,2-dimethyl-3-[4-(1-methylazepan-4-yl)phenyl]propanoic acid?
The InChIKey is GBZAMRAKLFDBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-18(2,17(20)21)13-14-6-8-16(9-7-14)15-5-4-11-19(3)12-10-15/h6-9,15H,4-5,10-13H2,1-3H3,(H,20,21).
What are the key properties of 2,2-dimethyl-3-[4-(1-methylazepan-4-yl)phenyl]propanoic acid?
2,2-dimethyl-3-[4-(1-methylazepan-4-yl)phenyl]propanoic acid has a molecular weight of 289.42 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[4-(1-methylazepan-4-yl)phenyl]propanoic acid is sourced from PubChem (CID 117467737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).