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

C14H19ClO — CID 79220407

IUPAC3-[2-(chloromethyl)-2-methylbutyl]-2,3-dihydro-1-benzofuran
SMILESCCC(C)(CCl)CC1COc2ccccc21
InChIInChI=1S/C14H19ClO/c1-3-14(2,10-15)8-11-9-16-13-7-5-4-6-12(11)13/h4-7,11H,3,8-10H2,1-2H3
InChIKeyHPBVAPROVZUHBX-UHFFFAOYSA-N
MW238.76 g/mol
LogP4.21
Rot. Bonds4

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

3-[2-(chloromethyl)-2-methylbutyl]-2,3-dihydro-1-benzofuran (PubChem CID 79220407) has the molecular formula C14H19ClO and a molecular weight of 238.76 g/mol. Its IUPAC name is 3-[2-(chloromethyl)-2-methylbutyl]-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name3-[2-(chloromethyl)-2-methylbutyl]-2,3-dihydro-1-benzofuran
PubChem CID79220407
Molecular FormulaC14H19ClO
Molecular Weight238.76 g/mol
Exact Mass238.11
IUPAC Name3-[2-(chloromethyl)-2-methylbutyl]-2,3-dihydro-1-benzofuran
SMILESCCC(C)(CCl)CC1COc2ccccc21
InChIInChI=1S/C14H19ClO/c1-3-14(2,10-15)8-11-9-16-13-7-5-4-6-12(11)13/h4-7,11H,3,8-10H2,1-2H3
InChIKeyHPBVAPROVZUHBX-UHFFFAOYSA-N
XLogP4.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.76
LogP ≤ 54.21
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

3-[2-(chloromethyl)-2-phenylbutyl]-2,3-dihydro-1-benzofuran
CID 79220256
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
1-(2,3-dihydro-1-benzofuran-3-yl)-2-phenylbutan-2-amine
CID 79219919
2-(2,3-dihydro-1-benzofuran-3-ylmethyl)-N-(2-methoxyethyl)-2-methylpentan-1-amine
CID 79219911
3-(2,3-dihydro-1-benzofuran-3-yl)-2,2-dimethyl-N-propylpropan-1-amine
CID 79229269
5-(2,3-dihydro-1-benzofuran-3-yl)-N-ethyl-4,4-dimethylpentan-2-amine
CID 79229851
N-[2-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-2-methylpropan-2-amine
CID 79230229
3-(2,3-dihydro-1-benzofuran-3-ylmethylamino)-3-methylpentan-1-ol
CID 114154063
3-(3-chloropentyl)-2,3-dihydro-1-benzofuran
CID 79229342
2-[2,3-dihydro-1-benzofuran-3-ylmethyl(methyl)amino]-2-methylpropan-1-ol
CID 113476276

Frequently Asked Questions

What is the IUPAC name of 3-[2-(chloromethyl)-2-methylbutyl]-2,3-dihydro-1-benzofuran?
The IUPAC name of 3-[2-(chloromethyl)-2-methylbutyl]-2,3-dihydro-1-benzofuran (CID 79220407) is 3-[2-(chloromethyl)-2-methylbutyl]-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 3-[2-(chloromethyl)-2-methylbutyl]-2,3-dihydro-1-benzofuran?
The canonical SMILES for 3-[2-(chloromethyl)-2-methylbutyl]-2,3-dihydro-1-benzofuran is CCC(C)(CCl)CC1COc2ccccc21.
What is the InChIKey of 3-[2-(chloromethyl)-2-methylbutyl]-2,3-dihydro-1-benzofuran?
The InChIKey is HPBVAPROVZUHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO/c1-3-14(2,10-15)8-11-9-16-13-7-5-4-6-12(11)13/h4-7,11H,3,8-10H2,1-2H3.
What are the key properties of 3-[2-(chloromethyl)-2-methylbutyl]-2,3-dihydro-1-benzofuran?
3-[2-(chloromethyl)-2-methylbutyl]-2,3-dihydro-1-benzofuran has a molecular weight of 238.76 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(chloromethyl)-2-methylbutyl]-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 79220407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).