3-[(3-methylphenyl)methyl]azepan-2-one

C14H19NO — CID 104679648

IUPAC3-[(3-methylphenyl)methyl]azepan-2-one
SMILESCc1cccc(CC2CCCCNC2=O)c1
InChIInChI=1S/C14H19NO/c1-11-5-4-6-12(9-11)10-13-7-2-3-8-15-14(13)16/h4-6,9,13H,2-3,7-8,10H2,1H3,(H,15,16)
InChIKeyNUCFRXUGQRCXNM-UHFFFAOYSA-N
MW217.31 g/mol
LogP2.45
Rot. Bonds2

About 3-[(3-methylphenyl)methyl]azepan-2-one

3-[(3-methylphenyl)methyl]azepan-2-one (PubChem CID 104679648) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is 3-[(3-methylphenyl)methyl]azepan-2-one.

Molecular Properties

Compound Name3-[(3-methylphenyl)methyl]azepan-2-one
PubChem CID104679648
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name3-[(3-methylphenyl)methyl]azepan-2-one
SMILESCc1cccc(CC2CCCCNC2=O)c1
InChIInChI=1S/C14H19NO/c1-11-5-4-6-12(9-11)10-13-7-2-3-8-15-14(13)16/h4-6,9,13H,2-3,7-8,10H2,1H3,(H,15,16)
InChIKeyNUCFRXUGQRCXNM-UHFFFAOYSA-N
XLogP2.45
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-methylphenyl)methyl]azepan-2-one?
The IUPAC name of 3-[(3-methylphenyl)methyl]azepan-2-one (CID 104679648) is 3-[(3-methylphenyl)methyl]azepan-2-one.
What is the SMILES notation for 3-[(3-methylphenyl)methyl]azepan-2-one?
The canonical SMILES for 3-[(3-methylphenyl)methyl]azepan-2-one is Cc1cccc(CC2CCCCNC2=O)c1.
What is the InChIKey of 3-[(3-methylphenyl)methyl]azepan-2-one?
The InChIKey is NUCFRXUGQRCXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO/c1-11-5-4-6-12(9-11)10-13-7-2-3-8-15-14(13)16/h4-6,9,13H,2-3,7-8,10H2,1H3,(H,15,16).
What are the key properties of 3-[(3-methylphenyl)methyl]azepan-2-one?
3-[(3-methylphenyl)methyl]azepan-2-one has a molecular weight of 217.31 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methylphenyl)methyl]azepan-2-one is sourced from PubChem (CID 104679648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).