azepan-2-yl-(3-methylphenyl)methanone

C14H19NO — CID 84683079

IUPACazepan-2-yl-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)C2CCCCCN2)c1
InChIInChI=1S/C14H19NO/c1-11-6-5-7-12(10-11)14(16)13-8-3-2-4-9-15-13/h5-7,10,13,15H,2-4,8-9H2,1H3
InChIKeyKOHNOTMSBIFTPR-UHFFFAOYSA-N
MW217.31 g/mol
LogP2.71
Rot. Bonds2

About azepan-2-yl-(3-methylphenyl)methanone

azepan-2-yl-(3-methylphenyl)methanone (PubChem CID 84683079) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is azepan-2-yl-(3-methylphenyl)methanone.

Molecular Properties

Compound Nameazepan-2-yl-(3-methylphenyl)methanone
PubChem CID84683079
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Nameazepan-2-yl-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)C2CCCCCN2)c1
InChIInChI=1S/C14H19NO/c1-11-6-5-7-12(10-11)14(16)13-8-3-2-4-9-15-13/h5-7,10,13,15H,2-4,8-9H2,1H3
InChIKeyKOHNOTMSBIFTPR-UHFFFAOYSA-N
XLogP2.71
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3,5-dimethylphenyl)-piperidin-2-ylmethanone
CID 82285234
azepan-2-yl-(3,4-dimethylphenyl)methanone
CID 116582591
(3-methoxyphenyl)-[(2R)-piperidin-2-yl]methanone
CID 95442884
phenyl(piperidin-2-yl)methanone
CID 19772085
(6-methylnaphthalen-2-yl)-pyrrolidin-2-ylmethanone
CID 116916835
azepan-2-yl-(2,4-dimethylphenyl)methanone
CID 116582486
acetylene;3-methylbenzoic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 144771150
(5-methylthiophen-3-yl)-piperidin-2-ylmethanone
CID 116547920
azepan-2-yl(2,1,3-benzoxadiazol-5-yl)methanone
CID 57184043
(3,4-dimethylphenyl)-[(2R)-pyrrolidin-2-yl]methanone
CID 42076609
azepan-2-yl-(4-tert-butylphenyl)methanone
CID 70558460
(5-methyl-3-pyridinyl)-pyrrolidin-2-ylmethanone
CID 116547444

Frequently Asked Questions

What is the IUPAC name of azepan-2-yl-(3-methylphenyl)methanone?
The IUPAC name of azepan-2-yl-(3-methylphenyl)methanone (CID 84683079) is azepan-2-yl-(3-methylphenyl)methanone.
What is the SMILES notation for azepan-2-yl-(3-methylphenyl)methanone?
The canonical SMILES for azepan-2-yl-(3-methylphenyl)methanone is Cc1cccc(C(=O)C2CCCCCN2)c1.
What is the InChIKey of azepan-2-yl-(3-methylphenyl)methanone?
The InChIKey is KOHNOTMSBIFTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO/c1-11-6-5-7-12(10-11)14(16)13-8-3-2-4-9-15-13/h5-7,10,13,15H,2-4,8-9H2,1H3.
What are the key properties of azepan-2-yl-(3-methylphenyl)methanone?
azepan-2-yl-(3-methylphenyl)methanone has a molecular weight of 217.31 g/mol, XLogP of 2.71, 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-methylphenyl)methanone is sourced from PubChem (CID 84683079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).