3-[2-(chloromethyl)-3-(4-methylphenyl)propyl]-2,3-dihydro-1-benzofuran

C19H21ClO — CID 79220400

IUPAC3-[2-(chloromethyl)-3-(4-methylphenyl)propyl]-2,3-dihydro-1-benzofuran
SMILESCc1ccc(CC(CCl)CC2COc3ccccc32)cc1
InChIInChI=1S/C19H21ClO/c1-14-6-8-15(9-7-14)10-16(12-20)11-17-13-21-19-5-3-2-4-18(17)19/h2-9,16-17H,10-13H2,1H3
InChIKeyZQEXFDPIACKUBQ-UHFFFAOYSA-N
MW300.83 g/mol
LogP4.96
Rot. Bonds5

About 3-[2-(chloromethyl)-3-(4-methylphenyl)propyl]-2,3-dihydro-1-benzofuran

3-[2-(chloromethyl)-3-(4-methylphenyl)propyl]-2,3-dihydro-1-benzofuran (PubChem CID 79220400) has the molecular formula C19H21ClO and a molecular weight of 300.83 g/mol. Its IUPAC name is 3-[2-(chloromethyl)-3-(4-methylphenyl)propyl]-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name3-[2-(chloromethyl)-3-(4-methylphenyl)propyl]-2,3-dihydro-1-benzofuran
PubChem CID79220400
Molecular FormulaC19H21ClO
Molecular Weight300.83 g/mol
Exact Mass300.13
IUPAC Name3-[2-(chloromethyl)-3-(4-methylphenyl)propyl]-2,3-dihydro-1-benzofuran
SMILESCc1ccc(CC(CCl)CC2COc3ccccc32)cc1
InChIInChI=1S/C19H21ClO/c1-14-6-8-15(9-7-14)10-16(12-20)11-17-13-21-19-5-3-2-4-18(17)19/h2-9,16-17H,10-13H2,1H3
InChIKeyZQEXFDPIACKUBQ-UHFFFAOYSA-N
XLogP4.96
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.83
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-benzyl-3-(2,3-dihydro-1-benzofuran-3-yl)propan-1-amine
CID 79229827
2-(2,3-dihydro-1-benzofuran-3-ylmethyl)butan-1-ol
CID 79218532
2-(2,3-dihydro-1-benzofuran-3-ylmethyl)-3-(2-methylphenyl)propan-1-amine
CID 79219891
2-(2,3-dihydro-1-benzofuran-3-ylmethyl)-N-methylbutan-1-amine
CID 79229508
3-(3-chloro-2-cyclopentylpropyl)-2,3-dihydro-1-benzofuran
CID 112570500
3-(2,3-dihydro-1-benzofuran-3-yl)-2-methyl-N-propan-2-ylpropan-1-amine
CID 79229188
2-chloro-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)-N-methylpropan-1-amine
CID 79229839
4-(2,3-dihydro-1-benzofuran-3-yl)-3-methylbutanoic acid
CID 81008483
3-benzyl-2,3-dihydro-1-benzofuran
CID 11356275
3-(3-chloropentyl)-2,3-dihydro-1-benzofuran
CID 79229342
1-cyclopentyl-2-(2,3-dihydro-1-benzofuran-3-yl)ethanamine
CID 112570233
1-[2,3-dihydro-1-benzofuran-3-ylmethyl(methyl)amino]propan-2-ol
CID 79229669

Frequently Asked Questions

What is the IUPAC name of 3-[2-(chloromethyl)-3-(4-methylphenyl)propyl]-2,3-dihydro-1-benzofuran?
The IUPAC name of 3-[2-(chloromethyl)-3-(4-methylphenyl)propyl]-2,3-dihydro-1-benzofuran (CID 79220400) is 3-[2-(chloromethyl)-3-(4-methylphenyl)propyl]-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 3-[2-(chloromethyl)-3-(4-methylphenyl)propyl]-2,3-dihydro-1-benzofuran?
The canonical SMILES for 3-[2-(chloromethyl)-3-(4-methylphenyl)propyl]-2,3-dihydro-1-benzofuran is Cc1ccc(CC(CCl)CC2COc3ccccc32)cc1.
What is the InChIKey of 3-[2-(chloromethyl)-3-(4-methylphenyl)propyl]-2,3-dihydro-1-benzofuran?
The InChIKey is ZQEXFDPIACKUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClO/c1-14-6-8-15(9-7-14)10-16(12-20)11-17-13-21-19-5-3-2-4-18(17)19/h2-9,16-17H,10-13H2,1H3.
What are the key properties of 3-[2-(chloromethyl)-3-(4-methylphenyl)propyl]-2,3-dihydro-1-benzofuran?
3-[2-(chloromethyl)-3-(4-methylphenyl)propyl]-2,3-dihydro-1-benzofuran has a molecular weight of 300.83 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(chloromethyl)-3-(4-methylphenyl)propyl]-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 79220400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).