4-[2-(1-methylazepan-4-yl)phenyl]butanoic acid

C17H25NO2 — CID 117440756

IUPAC4-[2-(1-methylazepan-4-yl)phenyl]butanoic acid
SMILESCN1CCCC(c2ccccc2CCCC(=O)O)CC1
InChIInChI=1S/C17H25NO2/c1-18-12-5-8-15(11-13-18)16-9-3-2-6-14(16)7-4-10-17(19)20/h2-3,6,9,15H,4-5,7-8,10-13H2,1H3,(H,19,20)
InChIKeyRLBGILGQAVXKLM-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.29
Rot. Bonds5

About 4-[2-(1-methylazepan-4-yl)phenyl]butanoic acid

4-[2-(1-methylazepan-4-yl)phenyl]butanoic acid (PubChem CID 117440756) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 4-[2-(1-methylazepan-4-yl)phenyl]butanoic acid.

Molecular Properties

Compound Name4-[2-(1-methylazepan-4-yl)phenyl]butanoic acid
PubChem CID117440756
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name4-[2-(1-methylazepan-4-yl)phenyl]butanoic acid
SMILESCN1CCCC(c2ccccc2CCCC(=O)O)CC1
InChIInChI=1S/C17H25NO2/c1-18-12-5-8-15(11-13-18)16-9-3-2-6-14(16)7-4-10-17(19)20/h2-3,6,9,15H,4-5,7-8,10-13H2,1H3,(H,19,20)
InChIKeyRLBGILGQAVXKLM-UHFFFAOYSA-N
XLogP3.29
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-methyl-2-[2-(1-methylazepan-4-yl)phenyl]ethanamine
CID 117369000
[2-(1-methylazepan-4-yl)phenyl]methanamine
CID 83836854
4-[2-(4-tert-butylcyclohexyl)phenyl]butanoic acid
CID 117487407
4-[2-(2-fluoroethyl)phenyl]-1-methylpiperidine
CID 58103875
3-amino-1-[2-(1-methylazepan-4-yl)phenyl]propan-1-one
CID 117405758
4-[4-(1-methylpiperidin-4-yl)phenyl]butanoic acid
CID 117408104
3-[2-(4,4-dimethylcyclohexyl)phenyl]propanoic acid
CID 117405464
4-[2-(2-hydroxyethyl)phenyl]piperidine-1-carboxylic acid
CID 69142231
1-[[2-(1-methylpiperidin-4-yl)phenyl]methyl]cyclopropan-1-ol
CID 117365849
2-[2-(1-methylazetidin-3-yl)phenyl]acetic acid
CID 83832858
ethyl 2-hydroxy-2-[2-(1-methylazepan-4-yl)phenyl]acetate
CID 117470740
3-(2-cyclobutylphenyl)-1-cyclopropylpropan-1-one
CID 114606118

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-methylazepan-4-yl)phenyl]butanoic acid?
The IUPAC name of 4-[2-(1-methylazepan-4-yl)phenyl]butanoic acid (CID 117440756) is 4-[2-(1-methylazepan-4-yl)phenyl]butanoic acid.
What is the SMILES notation for 4-[2-(1-methylazepan-4-yl)phenyl]butanoic acid?
The canonical SMILES for 4-[2-(1-methylazepan-4-yl)phenyl]butanoic acid is CN1CCCC(c2ccccc2CCCC(=O)O)CC1.
What is the InChIKey of 4-[2-(1-methylazepan-4-yl)phenyl]butanoic acid?
The InChIKey is RLBGILGQAVXKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-18-12-5-8-15(11-13-18)16-9-3-2-6-14(16)7-4-10-17(19)20/h2-3,6,9,15H,4-5,7-8,10-13H2,1H3,(H,19,20).
What are the key properties of 4-[2-(1-methylazepan-4-yl)phenyl]butanoic acid?
4-[2-(1-methylazepan-4-yl)phenyl]butanoic acid has a molecular weight of 275.39 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-methylazepan-4-yl)phenyl]butanoic acid is sourced from PubChem (CID 117440756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).