7-methyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-1,4-diazepane

C16H24N2O — CID 66392360

IUPAC7-methyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-1,4-diazepane
SMILESCc1ccc2c(c1)CC(CN1CCNCCC1C)O2
InChIInChI=1S/C16H24N2O/c1-12-3-4-16-14(9-12)10-15(19-16)11-18-8-7-17-6-5-13(18)2/h3-4,9,13,15,17H,5-8,10-11H2,1-2H3
InChIKeyZLBUSQMNQHESQF-UHFFFAOYSA-N
MW260.38 g/mol
LogP1.98
Rot. Bonds2

About 7-methyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-1,4-diazepane

7-methyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-1,4-diazepane (PubChem CID 66392360) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is 7-methyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name7-methyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-1,4-diazepane
PubChem CID66392360
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name7-methyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-1,4-diazepane
SMILESCc1ccc2c(c1)CC(CN1CCNCCC1C)O2
InChIInChI=1S/C16H24N2O/c1-12-3-4-16-14(9-12)10-15(19-16)11-18-8-7-17-6-5-13(18)2/h3-4,9,13,15,17H,5-8,10-11H2,1-2H3
InChIKeyZLBUSQMNQHESQF-UHFFFAOYSA-N
XLogP1.98
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperazin-2-one
CID 66360874
3-chloro-4-methyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine
CID 102960251
[1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidin-4-yl]methanamine
CID 66361908
3-[1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrrolidin-2-yl]propan-1-ol
CID 66361819
4-(1-bromoethyl)-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine
CID 106838215
methyl (2R)-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine-2-carboxylate
CID 115537925
1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]azetidin-3-amine
CID 66360837
(2R)-2-(methoxymethyl)-5-methyl-2,3-dihydro-1-benzofuran
CID 58740913
1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]imidazolidine-2,4-dione
CID 66391953
5,5-dimethyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]imidazolidine-2,4-dione
CID 66391954
1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2,3-dihydroindol-5-amine
CID 66362726
1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylpiperidin-4-amine
CID 115313152

Frequently Asked Questions

What is the IUPAC name of 7-methyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-1,4-diazepane?
The IUPAC name of 7-methyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-1,4-diazepane (CID 66392360) is 7-methyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-1,4-diazepane.
What is the SMILES notation for 7-methyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-1,4-diazepane?
The canonical SMILES for 7-methyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-1,4-diazepane is Cc1ccc2c(c1)CC(CN1CCNCCC1C)O2.
What is the InChIKey of 7-methyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-1,4-diazepane?
The InChIKey is ZLBUSQMNQHESQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O/c1-12-3-4-16-14(9-12)10-15(19-16)11-18-8-7-17-6-5-13(18)2/h3-4,9,13,15,17H,5-8,10-11H2,1-2H3.
What are the key properties of 7-methyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-1,4-diazepane?
7-methyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-1,4-diazepane has a molecular weight of 260.38 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-1,4-diazepane is sourced from PubChem (CID 66392360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).