5-[(dimethylamino)methyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one

C12H17NO2 — CID 45097061

IUPAC5-[(dimethylamino)methyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one
SMILESCc1cc2c(o1)CCC(CN(C)C)C2=O
InChIInChI=1S/C12H17NO2/c1-8-6-10-11(15-8)5-4-9(12(10)14)7-13(2)3/h6,9H,4-5,7H2,1-3H3
InChIKeyOXVCTARYJHOHNX-UHFFFAOYSA-N
MW207.27 g/mol
LogP1.89
Rot. Bonds2

About 5-[(dimethylamino)methyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one

5-[(dimethylamino)methyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one (PubChem CID 45097061) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 5-[(dimethylamino)methyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one.

Molecular Properties

Compound Name5-[(dimethylamino)methyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one
PubChem CID45097061
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name5-[(dimethylamino)methyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one
SMILESCc1cc2c(o1)CCC(CN(C)C)C2=O
InChIInChI=1S/C12H17NO2/c1-8-6-10-11(15-8)5-4-9(12(10)14)7-13(2)3/h6,9H,4-5,7H2,1-3H3
InChIKeyOXVCTARYJHOHNX-UHFFFAOYSA-N
XLogP1.89
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(dimethylamino)methyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride
CID 118714801
(2S)-2-[(dimethylamino)methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 70254705
7,8-dichloro-4-[(dimethylamino)methyl]-3,4-dihydro-2H-1-benzoxepin-5-one
CID 82250203
2-[(dimethylamino)methyl]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-1-one
CID 110182452
2-methyl-6,7-dihydro-5H-furo[3,2-c]pyridin-4-one
CID 176888655
4-[(dimethylamino)methyl]-3,4-dihydro-2H-benzo[i][1]benzoxepin-5-one
CID 82247336
(2Z)-2-butan-2-ylidene-5-[(dimethylamino)methyl]cyclopentan-1-one;hydrochloride
CID 50990285
(5Z)-2-[(dimethylamino)methyl]-5-[(4-methoxyphenyl)methylidene]cyclopentan-1-one;hydrochloride
CID 6516821
(2E)-2-butylidene-5-[(dimethylamino)methyl]cyclopentan-1-one;hydrochloride
CID 5467289
(2R,7R)-9-(3,4-dichlorophenyl)-2,7-bis[(dimethylamino)methyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
CID 3246672
2,5-bis[(dimethylamino)methyl]cyclopentan-1-one;methane
CID 157418775
2-[(dimethylamino)methyl]-5-fluoro-2,3-dihydroinden-1-one
CID 68805219

Frequently Asked Questions

What is the IUPAC name of 5-[(dimethylamino)methyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one?
The IUPAC name of 5-[(dimethylamino)methyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one (CID 45097061) is 5-[(dimethylamino)methyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one.
What is the SMILES notation for 5-[(dimethylamino)methyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one?
The canonical SMILES for 5-[(dimethylamino)methyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one is Cc1cc2c(o1)CCC(CN(C)C)C2=O.
What is the InChIKey of 5-[(dimethylamino)methyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one?
The InChIKey is OXVCTARYJHOHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-8-6-10-11(15-8)5-4-9(12(10)14)7-13(2)3/h6,9H,4-5,7H2,1-3H3.
What are the key properties of 5-[(dimethylamino)methyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one?
5-[(dimethylamino)methyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one has a molecular weight of 207.27 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(dimethylamino)methyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one is sourced from PubChem (CID 45097061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).