3-butyl-3H-2-benzofuran-1-imine

C12H15NO — CID 102261398

IUPAC3-butyl-3H-2-benzofuran-1-imine
SMILES[H]/N=C1\OC(CCCC)c2ccccc21
InChIInChI=1S/C12H15NO/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-7,11,13H,2-3,8H2,1H3/b13-12-
InChIKeyDSWNSKUVHRTPHO-SEYXRHQNSA-N
MW189.26 g/mol
LogP3.27
Rot. Bonds3

About 3-butyl-3H-2-benzofuran-1-imine

3-butyl-3H-2-benzofuran-1-imine (PubChem CID 102261398) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 3-butyl-3H-2-benzofuran-1-imine.

Molecular Properties

Compound Name3-butyl-3H-2-benzofuran-1-imine
PubChem CID102261398
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name3-butyl-3H-2-benzofuran-1-imine
SMILES[H]/N=C1\OC(CCCC)c2ccccc21
InChIInChI=1S/C12H15NO/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-7,11,13H,2-3,8H2,1H3/b13-12-
InChIKeyDSWNSKUVHRTPHO-SEYXRHQNSA-N
XLogP3.27
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

sodium;3-butyl-3H-2-benzofuran-1-one;chloride
CID 158720726
2-(3-imino-1H-2-benzofuran-1-yl)-N,N-dimethylacetamide
CID 102261399
9-nonyl-9H-fluorene
CID 22568532
methyl 1,3-dibutyl-1H-isochromene-4-carboxylate
CID 23248860
methyl (2E)-2-(3-butyl-3H-2-benzofuran-1-ylidene)-2-phenylacetate
CID 23248861
(1R,3R)-1-butyl-3-methyl-1,3-dihydro-2-benzofuran
CID 12997130
2-bromobenzoic acid;3-hexyl-3H-2-benzofuran-1-one
CID 161321565
3-butyl-3H-2-benzofuran-1-one;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 175560182
3-butyl-7-hydroxy-3H-2-benzofuran-1-one
CID 10679779
3-(3-hydroxypropyl)-3H-2-benzofuran-1-one
CID 15224510
4-methylidene-3-octylisochromen-1-one
CID 10826080
5-butyl-2-(2-chlorophenyl)-1,3-oxazol-4-one
CID 102525461

Frequently Asked Questions

What is the IUPAC name of 3-butyl-3H-2-benzofuran-1-imine?
The IUPAC name of 3-butyl-3H-2-benzofuran-1-imine (CID 102261398) is 3-butyl-3H-2-benzofuran-1-imine.
What is the SMILES notation for 3-butyl-3H-2-benzofuran-1-imine?
The canonical SMILES for 3-butyl-3H-2-benzofuran-1-imine is [H]/N=C1\OC(CCCC)c2ccccc21.
What is the InChIKey of 3-butyl-3H-2-benzofuran-1-imine?
The InChIKey is DSWNSKUVHRTPHO-SEYXRHQNSA-N. The full InChI is InChI=1S/C12H15NO/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-7,11,13H,2-3,8H2,1H3/b13-12-.
What are the key properties of 3-butyl-3H-2-benzofuran-1-imine?
3-butyl-3H-2-benzofuran-1-imine has a molecular weight of 189.26 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-3H-2-benzofuran-1-imine is sourced from PubChem (CID 102261398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).