1-[1-[(3,4-dimethylphenyl)methyl]azepan-2-yl]propan-2-one

C18H27NO — CID 79560534

IUPAC1-[1-[(3,4-dimethylphenyl)methyl]azepan-2-yl]propan-2-one
SMILESCC(=O)CC1CCCCCN1Cc1ccc(C)c(C)c1
InChIInChI=1S/C18H27NO/c1-14-8-9-17(11-15(14)2)13-19-10-6-4-5-7-18(19)12-16(3)20/h8-9,11,18H,4-7,10,12-13H2,1-3H3
InChIKeyDUXXKBYLEOXZRP-UHFFFAOYSA-N
MW273.42 g/mol
LogP4.03
Rot. Bonds4

About 1-[1-[(3,4-dimethylphenyl)methyl]azepan-2-yl]propan-2-one

1-[1-[(3,4-dimethylphenyl)methyl]azepan-2-yl]propan-2-one (PubChem CID 79560534) has the molecular formula C18H27NO and a molecular weight of 273.42 g/mol. Its IUPAC name is 1-[1-[(3,4-dimethylphenyl)methyl]azepan-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[1-[(3,4-dimethylphenyl)methyl]azepan-2-yl]propan-2-one
PubChem CID79560534
Molecular FormulaC18H27NO
Molecular Weight273.42 g/mol
Exact Mass273.21
IUPAC Name1-[1-[(3,4-dimethylphenyl)methyl]azepan-2-yl]propan-2-one
SMILESCC(=O)CC1CCCCCN1Cc1ccc(C)c(C)c1
InChIInChI=1S/C18H27NO/c1-14-8-9-17(11-15(14)2)13-19-10-6-4-5-7-18(19)12-16(3)20/h8-9,11,18H,4-7,10,12-13H2,1-3H3
InChIKeyDUXXKBYLEOXZRP-UHFFFAOYSA-N
XLogP4.03
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-[(3,4-dimethylphenyl)methyl]pyrrolidin-2-yl]propan-2-one
CID 79546159
2-(2-bromoethyl)-1-[(3,4-dimethylphenyl)methyl]piperidine
CID 80670822
3-[1-[(3,4-dimethylphenyl)methyl]piperidin-2-yl]-2-(methylamino)propanoic acid
CID 83982404
1-[1-[(2,5-difluorophenyl)methyl]azepan-2-yl]propan-2-one
CID 79559683
1-[1-(pyridin-3-ylmethyl)azepan-2-yl]propan-2-one
CID 79560623
N-[[1-[(3,4-dimethylphenyl)methyl]piperidin-2-yl]methyl]-2-methoxyethanamine
CID 62580803
2-methoxy-4-[[2-(2-oxopropyl)pyrrolidin-1-yl]methyl]benzonitrile
CID 106789234
1-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-2-yl]propan-2-one
CID 79539306
1-[(3,4-dimethylphenyl)methyl]-N'-hydroxypiperidine-2-carboximidamide
CID 77041448
1-[1-(3,4-dimethylbenzoyl)piperidin-2-yl]propan-2-one
CID 79549380
1-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-yl]propan-2-one
CID 79547050
1-[1-[(5-chloro-2-fluorophenyl)methyl]azepan-2-yl]propan-2-one
CID 103046626

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3,4-dimethylphenyl)methyl]azepan-2-yl]propan-2-one?
The IUPAC name of 1-[1-[(3,4-dimethylphenyl)methyl]azepan-2-yl]propan-2-one (CID 79560534) is 1-[1-[(3,4-dimethylphenyl)methyl]azepan-2-yl]propan-2-one.
What is the SMILES notation for 1-[1-[(3,4-dimethylphenyl)methyl]azepan-2-yl]propan-2-one?
The canonical SMILES for 1-[1-[(3,4-dimethylphenyl)methyl]azepan-2-yl]propan-2-one is CC(=O)CC1CCCCCN1Cc1ccc(C)c(C)c1.
What is the InChIKey of 1-[1-[(3,4-dimethylphenyl)methyl]azepan-2-yl]propan-2-one?
The InChIKey is DUXXKBYLEOXZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO/c1-14-8-9-17(11-15(14)2)13-19-10-6-4-5-7-18(19)12-16(3)20/h8-9,11,18H,4-7,10,12-13H2,1-3H3.
What are the key properties of 1-[1-[(3,4-dimethylphenyl)methyl]azepan-2-yl]propan-2-one?
1-[1-[(3,4-dimethylphenyl)methyl]azepan-2-yl]propan-2-one has a molecular weight of 273.42 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3,4-dimethylphenyl)methyl]azepan-2-yl]propan-2-one is sourced from PubChem (CID 79560534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).