dimethyl-[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-3-oxopropyl]azanium chloride

C14H20ClNO2 — CID 18529669

IUPACdimethyl-[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-3-oxopropyl]azanium chloride
SMILESCC1Cc2cc(C(=O)CC[NH+](C)C)ccc2O1.[Cl-]
InChIInChI=1S/C14H19NO2.ClH/c1-10-8-12-9-11(4-5-14(12)17-10)13(16)6-7-15(2)3;/h4-5,9-10H,6-8H2,1-3H3;1H
InChIKeyPWPAVMBCVRGBIZ-UHFFFAOYSA-N
MW269.77 g/mol
LogP-2.27
Rot. Bonds4

About dimethyl-[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-3-oxopropyl]azanium chloride

dimethyl-[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-3-oxopropyl]azanium chloride (PubChem CID 18529669) has the molecular formula C14H20ClNO2 and a molecular weight of 269.77 g/mol. Its IUPAC name is dimethyl-[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-3-oxopropyl]azanium chloride.

Molecular Properties

Compound Namedimethyl-[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-3-oxopropyl]azanium chloride
PubChem CID18529669
Molecular FormulaC14H20ClNO2
Molecular Weight269.77 g/mol
Exact Mass269.12
IUPAC Namedimethyl-[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-3-oxopropyl]azanium chloride
SMILESCC1Cc2cc(C(=O)CC[NH+](C)C)ccc2O1.[Cl-]
InChIInChI=1S/C14H19NO2.ClH/c1-10-8-12-9-11(4-5-14(12)17-10)13(16)6-7-15(2)3;/h4-5,9-10H,6-8H2,1-3H3;1H
InChIKeyPWPAVMBCVRGBIZ-UHFFFAOYSA-N
XLogP-2.27
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.77
LogP ≤ 5-2.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-chloro-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)butan-1-one
CID 86161762
1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-2-phenylethanone
CID 3468963
1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-2-(4-methylphenyl)ethanone
CID 43297030
3-(azepan-1-yl)-1-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]propan-1-one
CID 40544064
(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-carboxylate
CID 7106477
[3-(3,4-dihydro-2H-chromen-6-yl)-3-oxopropyl]-dimethylazanium
CID 7214406
5-hydroxy-5-[2-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]-1,3-diazinane-2,4,6-trione
CID 102552593
2-chloro-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)propan-1-one
CID 43297026
(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 66476480
2,2,3,3-tetrafluoro-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)propan-1-one
CID 114032796
(4-ethylphenyl)-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanone
CID 43297054
2-(3-ethoxycyclobutyl)-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)ethanone
CID 103162440

Frequently Asked Questions

What is the IUPAC name of dimethyl-[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-3-oxopropyl]azanium chloride?
The IUPAC name of dimethyl-[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-3-oxopropyl]azanium chloride (CID 18529669) is dimethyl-[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-3-oxopropyl]azanium chloride.
What is the SMILES notation for dimethyl-[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-3-oxopropyl]azanium chloride?
The canonical SMILES for dimethyl-[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-3-oxopropyl]azanium chloride is CC1Cc2cc(C(=O)CC[NH+](C)C)ccc2O1.[Cl-].
What is the InChIKey of dimethyl-[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-3-oxopropyl]azanium chloride?
The InChIKey is PWPAVMBCVRGBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2.ClH/c1-10-8-12-9-11(4-5-14(12)17-10)13(16)6-7-15(2)3;/h4-5,9-10H,6-8H2,1-3H3;1H.
What are the key properties of dimethyl-[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-3-oxopropyl]azanium chloride?
dimethyl-[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-3-oxopropyl]azanium chloride has a molecular weight of 269.77 g/mol, XLogP of -2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-3-oxopropyl]azanium chloride is sourced from PubChem (CID 18529669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).