azepan-2-yl-(3,4-dimethylphenyl)methanone

C15H21NO — CID 116582591

IUPACazepan-2-yl-(3,4-dimethylphenyl)methanone
SMILESCc1ccc(C(=O)C2CCCCCN2)cc1C
InChIInChI=1S/C15H21NO/c1-11-7-8-13(10-12(11)2)15(17)14-6-4-3-5-9-16-14/h7-8,10,14,16H,3-6,9H2,1-2H3
InChIKeyFKUWTFXAUIQHOA-UHFFFAOYSA-N
MW231.34 g/mol
LogP3.02
Rot. Bonds2

About azepan-2-yl-(3,4-dimethylphenyl)methanone

azepan-2-yl-(3,4-dimethylphenyl)methanone (PubChem CID 116582591) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is azepan-2-yl-(3,4-dimethylphenyl)methanone.

Molecular Properties

Compound Nameazepan-2-yl-(3,4-dimethylphenyl)methanone
PubChem CID116582591
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Nameazepan-2-yl-(3,4-dimethylphenyl)methanone
SMILESCc1ccc(C(=O)C2CCCCCN2)cc1C
InChIInChI=1S/C15H21NO/c1-11-7-8-13(10-12(11)2)15(17)14-6-4-3-5-9-16-14/h7-8,10,14,16H,3-6,9H2,1-2H3
InChIKeyFKUWTFXAUIQHOA-UHFFFAOYSA-N
XLogP3.02
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3,4-dimethylphenyl)-[(2R)-pyrrolidin-2-yl]methanone
CID 42076609
azepan-2-yl-(3-methylphenyl)methanone
CID 84683079
(3,5-dimethylphenyl)-piperidin-2-ylmethanone
CID 82285234
azepan-2-yl-(2,4-dimethylphenyl)methanone
CID 116582486
azepan-2-yl-(4-tert-butylphenyl)methanone
CID 70558460
(5-methylthiophen-3-yl)-piperidin-2-ylmethanone
CID 116547920
(6-methylnaphthalen-2-yl)-pyrrolidin-2-ylmethanone
CID 116916835
azepan-2-yl(2,1,3-benzoxadiazol-5-yl)methanone
CID 57184043
phenyl(piperidin-2-yl)methanone
CID 19772085
(3-methoxyphenyl)-[(2R)-piperidin-2-yl]methanone
CID 95442884
2-(3,4-dimethylphenoxy)ethyl (2S)-piperidine-2-carboxylate
CID 122595161
(2,2-dimethyl-3H-1-benzofuran-5-yl)-piperidin-2-ylmethanone
CID 64866818

Frequently Asked Questions

What is the IUPAC name of azepan-2-yl-(3,4-dimethylphenyl)methanone?
The IUPAC name of azepan-2-yl-(3,4-dimethylphenyl)methanone (CID 116582591) is azepan-2-yl-(3,4-dimethylphenyl)methanone.
What is the SMILES notation for azepan-2-yl-(3,4-dimethylphenyl)methanone?
The canonical SMILES for azepan-2-yl-(3,4-dimethylphenyl)methanone is Cc1ccc(C(=O)C2CCCCCN2)cc1C.
What is the InChIKey of azepan-2-yl-(3,4-dimethylphenyl)methanone?
The InChIKey is FKUWTFXAUIQHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO/c1-11-7-8-13(10-12(11)2)15(17)14-6-4-3-5-9-16-14/h7-8,10,14,16H,3-6,9H2,1-2H3.
What are the key properties of azepan-2-yl-(3,4-dimethylphenyl)methanone?
azepan-2-yl-(3,4-dimethylphenyl)methanone has a molecular weight of 231.34 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-2-yl-(3,4-dimethylphenyl)methanone is sourced from PubChem (CID 116582591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).