1-[2-(methylaminomethyl)phenyl]azepane-2,7-dione

C14H18N2O2 — CID 61350563

IUPAC1-[2-(methylaminomethyl)phenyl]azepane-2,7-dione
SMILESCNCc1ccccc1N1C(=O)CCCCC1=O
InChIInChI=1S/C14H18N2O2/c1-15-10-11-6-2-3-7-12(11)16-13(17)8-4-5-9-14(16)18/h2-3,6-7,15H,4-5,8-10H2,1H3
InChIKeyJVKOSDGECIFQQZ-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.84
Rot. Bonds3

About 1-[2-(methylaminomethyl)phenyl]azepane-2,7-dione

1-[2-(methylaminomethyl)phenyl]azepane-2,7-dione (PubChem CID 61350563) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 1-[2-(methylaminomethyl)phenyl]azepane-2,7-dione.

Molecular Properties

Compound Name1-[2-(methylaminomethyl)phenyl]azepane-2,7-dione
PubChem CID61350563
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name1-[2-(methylaminomethyl)phenyl]azepane-2,7-dione
SMILESCNCc1ccccc1N1C(=O)CCCCC1=O
InChIInChI=1S/C14H18N2O2/c1-15-10-11-6-2-3-7-12(11)16-13(17)8-4-5-9-14(16)18/h2-3,6-7,15H,4-5,8-10H2,1H3
InChIKeyJVKOSDGECIFQQZ-UHFFFAOYSA-N
XLogP1.84
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4,4-dimethyl-1-[2-(methylaminomethyl)phenyl]piperidine-2,6-dione
CID 62930376
2-[2-(methylaminomethyl)phenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 103980065
1-(2-ethylphenyl)pyrrolidine-2,5-dione
CID 17035334
2-[2-(2,7-dioxoazepan-1-yl)phenyl]acetic acid
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1-(2-aminophenyl)azepane-2,7-dione
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4-(methylaminomethyl)-2-(2-methylphenyl)-1H-pyrazol-5-one
CID 83887677
1-[2-(3-tert-butylazetidin-1-yl)phenyl]-N-methylmethanamine
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1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)phenyl]-N-methylmethanamine
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1-[2-[1-(ethylamino)ethyl]phenyl]piperidine-2,6-dione
CID 43653745
N-methyl-1-[2-(4-propan-2-ylpiperazin-1-yl)phenyl]methanamine
CID 43585498

Frequently Asked Questions

What is the IUPAC name of 1-[2-(methylaminomethyl)phenyl]azepane-2,7-dione?
The IUPAC name of 1-[2-(methylaminomethyl)phenyl]azepane-2,7-dione (CID 61350563) is 1-[2-(methylaminomethyl)phenyl]azepane-2,7-dione.
What is the SMILES notation for 1-[2-(methylaminomethyl)phenyl]azepane-2,7-dione?
The canonical SMILES for 1-[2-(methylaminomethyl)phenyl]azepane-2,7-dione is CNCc1ccccc1N1C(=O)CCCCC1=O.
What is the InChIKey of 1-[2-(methylaminomethyl)phenyl]azepane-2,7-dione?
The InChIKey is JVKOSDGECIFQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-15-10-11-6-2-3-7-12(11)16-13(17)8-4-5-9-14(16)18/h2-3,6-7,15H,4-5,8-10H2,1H3.
What are the key properties of 1-[2-(methylaminomethyl)phenyl]azepane-2,7-dione?
1-[2-(methylaminomethyl)phenyl]azepane-2,7-dione has a molecular weight of 246.31 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(methylaminomethyl)phenyl]azepane-2,7-dione is sourced from PubChem (CID 61350563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).