6-amino-1-(4-methylphenyl)azepan-2-one

C13H18N2O — CID 84683957

IUPAC6-amino-1-(4-methylphenyl)azepan-2-one
SMILESCc1ccc(N2CC(N)CCCC2=O)cc1
InChIInChI=1S/C13H18N2O/c1-10-5-7-12(8-6-10)15-9-11(14)3-2-4-13(15)16/h5-8,11H,2-4,9,14H2,1H3
InChIKeyYNKLDYCYRPNGFJ-UHFFFAOYSA-N
MW218.30 g/mol
LogP1.84
Rot. Bonds1

About 6-amino-1-(4-methylphenyl)azepan-2-one

6-amino-1-(4-methylphenyl)azepan-2-one (PubChem CID 84683957) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 6-amino-1-(4-methylphenyl)azepan-2-one.

Molecular Properties

Compound Name6-amino-1-(4-methylphenyl)azepan-2-one
PubChem CID84683957
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name6-amino-1-(4-methylphenyl)azepan-2-one
SMILESCc1ccc(N2CC(N)CCCC2=O)cc1
InChIInChI=1S/C13H18N2O/c1-10-5-7-12(8-6-10)15-9-11(14)3-2-4-13(15)16/h5-8,11H,2-4,9,14H2,1H3
InChIKeyYNKLDYCYRPNGFJ-UHFFFAOYSA-N
XLogP1.84
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(5S)-5-amino-1-phenylpiperidin-2-one
CID 91616936
ethane;1-(4-methylphenyl)pyrrolidin-2-one
CID 143607645
1-(4-methylphenyl)-6-oxopiperidine-3-carboxylic acid
CID 62303043
1-(4-methylphenyl)azepan-3-amine
CID 84672656
6-(aminomethyl)-1-phenylazepan-2-one
CID 84683954
(3R)-1-(4-methylphenyl)pyrrolidin-3-amine
CID 93285995
4-(azidomethyl)-1-(4-methylphenyl)pyrrolidin-2-one
CID 168656715
(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 778085
4-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-2-yl)-1-(4-methylphenyl)pyrrolidin-2-one
CID 170905835
4-amino-1-[4-[(dimethylamino)methyl]phenyl]pyrrolidin-2-one
CID 168699360
4-ethynyl-1-(4-methylphenyl)pyrrolidin-2-one
CID 168501132
4-amino-1-(4-pyrrolidin-1-ylphenyl)pyrrolidin-2-one;dihydrochloride
CID 138958614

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-(4-methylphenyl)azepan-2-one?
The IUPAC name of 6-amino-1-(4-methylphenyl)azepan-2-one (CID 84683957) is 6-amino-1-(4-methylphenyl)azepan-2-one.
What is the SMILES notation for 6-amino-1-(4-methylphenyl)azepan-2-one?
The canonical SMILES for 6-amino-1-(4-methylphenyl)azepan-2-one is Cc1ccc(N2CC(N)CCCC2=O)cc1.
What is the InChIKey of 6-amino-1-(4-methylphenyl)azepan-2-one?
The InChIKey is YNKLDYCYRPNGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-10-5-7-12(8-6-10)15-9-11(14)3-2-4-13(15)16/h5-8,11H,2-4,9,14H2,1H3.
What are the key properties of 6-amino-1-(4-methylphenyl)azepan-2-one?
6-amino-1-(4-methylphenyl)azepan-2-one has a molecular weight of 218.30 g/mol, XLogP of 1.84, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-(4-methylphenyl)azepan-2-one is sourced from PubChem (CID 84683957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).