3-[2-(chloromethyl)-2-phenylbutyl]-2,3-dihydro-1-benzofuran

C19H21ClO — CID 79220256

IUPAC3-[2-(chloromethyl)-2-phenylbutyl]-2,3-dihydro-1-benzofuran
SMILESCCC(CCl)(CC1COc2ccccc21)c1ccccc1
InChIInChI=1S/C19H21ClO/c1-2-19(14-20,16-8-4-3-5-9-16)12-15-13-21-18-11-7-6-10-17(15)18/h3-11,15H,2,12-14H2,1H3
InChIKeyMHWLHIKKPZXNFA-UHFFFAOYSA-N
MW300.83 g/mol
LogP5.14
Rot. Bonds5

About 3-[2-(chloromethyl)-2-phenylbutyl]-2,3-dihydro-1-benzofuran

3-[2-(chloromethyl)-2-phenylbutyl]-2,3-dihydro-1-benzofuran (PubChem CID 79220256) has the molecular formula C19H21ClO and a molecular weight of 300.83 g/mol. Its IUPAC name is 3-[2-(chloromethyl)-2-phenylbutyl]-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name3-[2-(chloromethyl)-2-phenylbutyl]-2,3-dihydro-1-benzofuran
PubChem CID79220256
Molecular FormulaC19H21ClO
Molecular Weight300.83 g/mol
Exact Mass300.13
IUPAC Name3-[2-(chloromethyl)-2-phenylbutyl]-2,3-dihydro-1-benzofuran
SMILESCCC(CCl)(CC1COc2ccccc21)c1ccccc1
InChIInChI=1S/C19H21ClO/c1-2-19(14-20,16-8-4-3-5-9-16)12-15-13-21-18-11-7-6-10-17(15)18/h3-11,15H,2,12-14H2,1H3
InChIKeyMHWLHIKKPZXNFA-UHFFFAOYSA-N
XLogP5.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.83
LogP ≤ 55.14
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

1-(2,3-dihydro-1-benzofuran-3-yl)-2-phenylbutan-2-amine
CID 79219919
3-[2-(chloromethyl)-2-methylbutyl]-2,3-dihydro-1-benzofuran
CID 79220407
2-(2,3-dihydro-1-benzofuran-3-ylmethyl)-2-ethylbutan-1-ol
CID 79220406
3-(chloromethyl)-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)pentan-3-amine
CID 79229605
(3R)-3-(2,2,2-trifluoroethyl)-2,3-dihydro-1-benzofuran
CID 102429036
3-(2,3-dihydro-1-benzofuran-3-yl)-2,2-dimethyl-N-propylpropan-1-amine
CID 79229269
3-benzyl-2,3-dihydro-1-benzofuran
CID 11356275
5-(2,3-dihydro-1-benzofuran-3-yl)-N-ethyl-4,4-dimethylpentan-2-amine
CID 79229851
3-(3-chloropentyl)-2,3-dihydro-1-benzofuran
CID 79229342
4-(2,3-dihydro-1-benzofuran-3-yl)-N-ethylbutan-1-amine
CID 79229528
1,1-diphenyl-2-[(3R)-7-trimethylsilyl-2,3-dihydro-1-benzofuran-3-yl]ethanol
CID 134997945
3-(2,3-dihydro-1-benzofuran-3-ylmethylamino)-3-methylpentan-1-ol
CID 114154063

Frequently Asked Questions

What is the IUPAC name of 3-[2-(chloromethyl)-2-phenylbutyl]-2,3-dihydro-1-benzofuran?
The IUPAC name of 3-[2-(chloromethyl)-2-phenylbutyl]-2,3-dihydro-1-benzofuran (CID 79220256) is 3-[2-(chloromethyl)-2-phenylbutyl]-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 3-[2-(chloromethyl)-2-phenylbutyl]-2,3-dihydro-1-benzofuran?
The canonical SMILES for 3-[2-(chloromethyl)-2-phenylbutyl]-2,3-dihydro-1-benzofuran is CCC(CCl)(CC1COc2ccccc21)c1ccccc1.
What is the InChIKey of 3-[2-(chloromethyl)-2-phenylbutyl]-2,3-dihydro-1-benzofuran?
The InChIKey is MHWLHIKKPZXNFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClO/c1-2-19(14-20,16-8-4-3-5-9-16)12-15-13-21-18-11-7-6-10-17(15)18/h3-11,15H,2,12-14H2,1H3.
What are the key properties of 3-[2-(chloromethyl)-2-phenylbutyl]-2,3-dihydro-1-benzofuran?
3-[2-(chloromethyl)-2-phenylbutyl]-2,3-dihydro-1-benzofuran has a molecular weight of 300.83 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(chloromethyl)-2-phenylbutyl]-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 79220256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).