methyl 2-(azepan-1-ylmethyl)benzoate

C15H21NO2 — CID 28748836

IUPACmethyl 2-(azepan-1-ylmethyl)benzoate
SMILESCOC(=O)c1ccccc1CN1CCCCCC1
InChIInChI=1S/C15H21NO2/c1-18-15(17)14-9-5-4-8-13(14)12-16-10-6-2-3-7-11-16/h4-5,8-9H,2-3,6-7,10-12H2,1H3
InChIKeyOWOBIKCDOVBOIZ-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.85
Rot. Bonds3

About methyl 2-(azepan-1-ylmethyl)benzoate

methyl 2-(azepan-1-ylmethyl)benzoate (PubChem CID 28748836) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is methyl 2-(azepan-1-ylmethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-(azepan-1-ylmethyl)benzoate
PubChem CID28748836
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Namemethyl 2-(azepan-1-ylmethyl)benzoate
SMILESCOC(=O)c1ccccc1CN1CCCCCC1
InChIInChI=1S/C15H21NO2/c1-18-15(17)14-9-5-4-8-13(14)12-16-10-6-2-3-7-11-16/h4-5,8-9H,2-3,6-7,10-12H2,1H3
InChIKeyOWOBIKCDOVBOIZ-UHFFFAOYSA-N
XLogP2.85
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(piperazin-1-ylmethyl)benzoate
CID 44829012
methyl 2-[(piperidin-1-ylamino)methyl]benzoate
CID 83006496
methyl 2-[(4-aminopiperidin-1-yl)methyl]benzoate;dihydrochloride
CID 53256226
methyl 2-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]benzoate
CID 115883276
methyl 2-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzoate
CID 82969171
methyl (2E)-2-methoxyimino-2-[2-(piperidin-1-ylmethyl)phenyl]acetate
CID 10891589
methyl 2-[(4-tert-butylpiperidin-1-yl)methyl]benzoate
CID 82958884
methyl 2-[[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]methyl]benzoate
CID 23906547
methyl 2-[[4-(2-amino-2-oxoethyl)piperidin-1-yl]methyl]benzoate
CID 82957081
methyl 2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoate
CID 82969270
methyl 2-[(3,3-diethylpyrrolidin-1-yl)methyl]benzoate
CID 82969445
methyl 2-[[(3S,4R)-3-hydroxy-4-methylpiperidin-1-yl]methyl]benzoate
CID 98870833

Frequently Asked Questions

What is the IUPAC name of methyl 2-(azepan-1-ylmethyl)benzoate?
The IUPAC name of methyl 2-(azepan-1-ylmethyl)benzoate (CID 28748836) is methyl 2-(azepan-1-ylmethyl)benzoate.
What is the SMILES notation for methyl 2-(azepan-1-ylmethyl)benzoate?
The canonical SMILES for methyl 2-(azepan-1-ylmethyl)benzoate is COC(=O)c1ccccc1CN1CCCCCC1.
What is the InChIKey of methyl 2-(azepan-1-ylmethyl)benzoate?
The InChIKey is OWOBIKCDOVBOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-18-15(17)14-9-5-4-8-13(14)12-16-10-6-2-3-7-11-16/h4-5,8-9H,2-3,6-7,10-12H2,1H3.
What are the key properties of methyl 2-(azepan-1-ylmethyl)benzoate?
methyl 2-(azepan-1-ylmethyl)benzoate has a molecular weight of 247.34 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(azepan-1-ylmethyl)benzoate is sourced from PubChem (CID 28748836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).