2-[(4,4-dimethylazepan-1-yl)methyl]-2-ethylbutanoic acid

C15H29NO2 — CID 65281921

IUPAC2-[(4,4-dimethylazepan-1-yl)methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CN1CCCC(C)(C)CC1)C(=O)O
InChIInChI=1S/C15H29NO2/c1-5-15(6-2,13(17)18)12-16-10-7-8-14(3,4)9-11-16/h5-12H2,1-4H3,(H,17,18)
InChIKeyWFGYECNWYRHOGI-UHFFFAOYSA-N
MW255.40 g/mol
LogP3.39
Rot. Bonds5

About 2-[(4,4-dimethylazepan-1-yl)methyl]-2-ethylbutanoic acid

2-[(4,4-dimethylazepan-1-yl)methyl]-2-ethylbutanoic acid (PubChem CID 65281921) has the molecular formula C15H29NO2 and a molecular weight of 255.40 g/mol. Its IUPAC name is 2-[(4,4-dimethylazepan-1-yl)methyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[(4,4-dimethylazepan-1-yl)methyl]-2-ethylbutanoic acid
PubChem CID65281921
Molecular FormulaC15H29NO2
Molecular Weight255.40 g/mol
Exact Mass255.22
IUPAC Name2-[(4,4-dimethylazepan-1-yl)methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CN1CCCC(C)(C)CC1)C(=O)O
InChIInChI=1S/C15H29NO2/c1-5-15(6-2,13(17)18)12-16-10-7-8-14(3,4)9-11-16/h5-12H2,1-4H3,(H,17,18)
InChIKeyWFGYECNWYRHOGI-UHFFFAOYSA-N
XLogP3.39
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.40
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4,4-dimethylpiperidin-1-yl)methyl]-2-ethylbutanoic acid
CID 62931841
4-(4,4-dimethylazepan-1-yl)-2,2-diethyl-4-oxobutanoic acid
CID 65283776
2-ethyl-2-[(3-methylpiperidin-1-yl)methyl]butanoic acid
CID 62271358
4-(4,4-dimethylazepan-1-yl)-2-(ethylamino)-2-methylbutanoic acid
CID 65282286
5-(4,4-dimethylazepan-1-yl)-2-(ethylamino)-2-methylpentanoic acid
CID 65281659
1-(4,4-dimethylazepan-1-yl)-2,3-dimethylbutan-2-ol
CID 114449017
2-(4,4-dimethylazepan-1-yl)acetaldehyde
CID 65282481
4,4-dimethyl-1-pentylazepane
CID 18723213
4-(4,4-dimethylazepan-1-yl)-2-methyl-2-(propylamino)butanoic acid
CID 65282090
6-(4,4-dimethylazepan-1-yl)-2-methyl-2-(methylamino)hexanoic acid
CID 65281759
5-(4,4-dimethylazepan-1-yl)-2-methyl-2-(methylamino)pentanoic acid
CID 65281849
methyl 2-amino-2-cyclopropyl-3-(4,4-dimethylazepan-1-yl)propanoate
CID 65282048

Frequently Asked Questions

What is the IUPAC name of 2-[(4,4-dimethylazepan-1-yl)methyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[(4,4-dimethylazepan-1-yl)methyl]-2-ethylbutanoic acid (CID 65281921) is 2-[(4,4-dimethylazepan-1-yl)methyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[(4,4-dimethylazepan-1-yl)methyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[(4,4-dimethylazepan-1-yl)methyl]-2-ethylbutanoic acid is CCC(CC)(CN1CCCC(C)(C)CC1)C(=O)O.
What is the InChIKey of 2-[(4,4-dimethylazepan-1-yl)methyl]-2-ethylbutanoic acid?
The InChIKey is WFGYECNWYRHOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO2/c1-5-15(6-2,13(17)18)12-16-10-7-8-14(3,4)9-11-16/h5-12H2,1-4H3,(H,17,18).
What are the key properties of 2-[(4,4-dimethylazepan-1-yl)methyl]-2-ethylbutanoic acid?
2-[(4,4-dimethylazepan-1-yl)methyl]-2-ethylbutanoic acid has a molecular weight of 255.40 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,4-dimethylazepan-1-yl)methyl]-2-ethylbutanoic acid is sourced from PubChem (CID 65281921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).