3-[3-(dimethylamino)propyl]-3H-2-benzofuran-1-one

C13H17NO2 — CID 14862612

IUPAC3-[3-(dimethylamino)propyl]-3H-2-benzofuran-1-one
SMILESCN(C)CCCC1OC(=O)c2ccccc21
InChIInChI=1S/C13H17NO2/c1-14(2)9-5-8-12-10-6-3-4-7-11(10)13(15)16-12/h3-4,6-7,12H,5,8-9H2,1-2H3
InChIKeyNDHVOUMIKBJAQL-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.24
Rot. Bonds4

About 3-[3-(dimethylamino)propyl]-3H-2-benzofuran-1-one

3-[3-(dimethylamino)propyl]-3H-2-benzofuran-1-one (PubChem CID 14862612) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 3-[3-(dimethylamino)propyl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-[3-(dimethylamino)propyl]-3H-2-benzofuran-1-one
PubChem CID14862612
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name3-[3-(dimethylamino)propyl]-3H-2-benzofuran-1-one
SMILESCN(C)CCCC1OC(=O)c2ccccc21
InChIInChI=1S/C13H17NO2/c1-14(2)9-5-8-12-10-6-3-4-7-11(10)13(15)16-12/h3-4,6-7,12H,5,8-9H2,1-2H3
InChIKeyNDHVOUMIKBJAQL-UHFFFAOYSA-N
XLogP2.24
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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NY 008
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4-Piperidinol, 1-methyl-, benzoate, hydrochloride
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Ethanaminium, N,N,N-trimethyl-2-((2-methylbenzoyl)oxy)-, iodide (1:1)
CID 193633
1,3-Dimethyl-4-piperidinyl benzoate hydrochloride
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1-Methylpiperidin-4-YL 2-methylbenzoate hydrochloride
CID 12437873
(1-Methylpiperidin-3-yl) 2,3-dimethylbenzoate;hydrochloride
CID 16241090
3-[3-(4-benzylpiperazin-1-yl)propyl]-3H-2-benzofuran-1-one
CID 141736896
3-Methyl-1(3H)-isobenzofuranone
CID 18939

Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)propyl]-3H-2-benzofuran-1-one?
The IUPAC name of 3-[3-(dimethylamino)propyl]-3H-2-benzofuran-1-one (CID 14862612) is 3-[3-(dimethylamino)propyl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-[3-(dimethylamino)propyl]-3H-2-benzofuran-1-one?
The canonical SMILES for 3-[3-(dimethylamino)propyl]-3H-2-benzofuran-1-one is CN(C)CCCC1OC(=O)c2ccccc21.
What is the InChIKey of 3-[3-(dimethylamino)propyl]-3H-2-benzofuran-1-one?
The InChIKey is NDHVOUMIKBJAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-14(2)9-5-8-12-10-6-3-4-7-11(10)13(15)16-12/h3-4,6-7,12H,5,8-9H2,1-2H3.
What are the key properties of 3-[3-(dimethylamino)propyl]-3H-2-benzofuran-1-one?
3-[3-(dimethylamino)propyl]-3H-2-benzofuran-1-one has a molecular weight of 219.28 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)propyl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 14862612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).