2,3-dihydro-1-benzofuran-2-ylmethyl(trimethyl)azanium

C12H18NO+ — CID 3112651

IUPAC2,3-dihydro-1-benzofuran-2-ylmethyl(trimethyl)azanium
SMILESC[N+](C)(C)CC1Cc2ccccc2O1
InChIInChI=1S/C12H18NO/c1-13(2,3)9-11-8-10-6-4-5-7-12(10)14-11/h4-7,11H,8-9H2,1-3H3/q+1
InChIKeyKLMPONMSMRLMOL-UHFFFAOYSA-N
MW192.28 g/mol
LogP1.70
Rot. Bonds2

About 2,3-dihydro-1-benzofuran-2-ylmethyl(trimethyl)azanium

2,3-dihydro-1-benzofuran-2-ylmethyl(trimethyl)azanium (PubChem CID 3112651) has the molecular formula C12H18NO+ and a molecular weight of 192.28 g/mol. Its IUPAC name is 2,3-dihydro-1-benzofuran-2-ylmethyl(trimethyl)azanium.

Molecular Properties

Compound Name2,3-dihydro-1-benzofuran-2-ylmethyl(trimethyl)azanium
PubChem CID3112651
Molecular FormulaC12H18NO+
Molecular Weight192.28 g/mol
Exact Mass192.14
IUPAC Name2,3-dihydro-1-benzofuran-2-ylmethyl(trimethyl)azanium
SMILESC[N+](C)(C)CC1Cc2ccccc2O1
InChIInChI=1S/C12H18NO/c1-13(2,3)9-11-8-10-6-4-5-7-12(10)14-11/h4-7,11H,8-9H2,1-3H3/q+1
InChIKeyKLMPONMSMRLMOL-UHFFFAOYSA-N
XLogP1.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.28
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-dihydro-1-benzofuran-2-yl)-N,N-dimethylmethanamine
CID 2842479
2-(methylsulfanylmethyl)-2,3-dihydro-1-benzofuran
CID 12872573
2-(2-chloroethyl)-2,3-dihydro-1-benzofuran
CID 141218488
2,3-dihydro-1-benzofuran-2-ylmethyl(dimethyl)azanium chloride
CID 44658129
[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl methanesulfonate
CID 11195526
2-[(E)-but-2-enyl]-2,3-dihydro-1-benzofuran
CID 102067628
[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl-ethylazanium
CID 7071467
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-methyl-2-propan-2-ylbutan-1-amine
CID 102905615
3-(2,3-dihydro-1-benzofuran-2-yl)-2-methylpropan-1-amine
CID 66363440
4-(2,3-dihydro-1-benzofuran-2-yl)-3-methylbutan-2-ol
CID 66363239
N-ethyl-N-methyl-2,3-dihydro-1-benzofuran-2-amine
CID 70261253
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)cyclopropanamine
CID 43163825

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1-benzofuran-2-ylmethyl(trimethyl)azanium?
The IUPAC name of 2,3-dihydro-1-benzofuran-2-ylmethyl(trimethyl)azanium (CID 3112651) is 2,3-dihydro-1-benzofuran-2-ylmethyl(trimethyl)azanium.
What is the SMILES notation for 2,3-dihydro-1-benzofuran-2-ylmethyl(trimethyl)azanium?
The canonical SMILES for 2,3-dihydro-1-benzofuran-2-ylmethyl(trimethyl)azanium is C[N+](C)(C)CC1Cc2ccccc2O1.
What is the InChIKey of 2,3-dihydro-1-benzofuran-2-ylmethyl(trimethyl)azanium?
The InChIKey is KLMPONMSMRLMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18NO/c1-13(2,3)9-11-8-10-6-4-5-7-12(10)14-11/h4-7,11H,8-9H2,1-3H3/q+1.
What are the key properties of 2,3-dihydro-1-benzofuran-2-ylmethyl(trimethyl)azanium?
2,3-dihydro-1-benzofuran-2-ylmethyl(trimethyl)azanium has a molecular weight of 192.28 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1-benzofuran-2-ylmethyl(trimethyl)azanium is sourced from PubChem (CID 3112651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).