1-(azepan-1-yl)-2-phenylethanone

C14H19NO — CID 2838952

IUPAC1-(azepan-1-yl)-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1CCCCCC1
InChIInChI=1S/C14H19NO/c16-14(12-13-8-4-3-5-9-13)15-10-6-1-2-7-11-15/h3-5,8-9H,1-2,6-7,10-12H2
InChIKeyYQFGAISEJFMVGK-UHFFFAOYSA-N
MW217.31 g/mol
LogP2.63
Rot. Bonds2

About 1-(azepan-1-yl)-2-phenylethanone

1-(azepan-1-yl)-2-phenylethanone (PubChem CID 2838952) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-phenylethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-phenylethanone
PubChem CID2838952
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name1-(azepan-1-yl)-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1CCCCCC1
InChIInChI=1S/C14H19NO/c16-14(12-13-8-4-3-5-9-13)15-10-6-1-2-7-11-15/h3-5,8-9H,1-2,6-7,10-12H2
InChIKeyYQFGAISEJFMVGK-UHFFFAOYSA-N
XLogP2.63
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-phenylethanone?
The IUPAC name of 1-(azepan-1-yl)-2-phenylethanone (CID 2838952) is 1-(azepan-1-yl)-2-phenylethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-phenylethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-phenylethanone is O=C(Cc1ccccc1)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-phenylethanone?
The InChIKey is YQFGAISEJFMVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO/c16-14(12-13-8-4-3-5-9-13)15-10-6-1-2-7-11-15/h3-5,8-9H,1-2,6-7,10-12H2.
What are the key properties of 1-(azepan-1-yl)-2-phenylethanone?
1-(azepan-1-yl)-2-phenylethanone has a molecular weight of 217.31 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-phenylethanone is sourced from PubChem (CID 2838952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).