2-(3-chloro-4-methylpentyl)-5-methyl-2,3-dihydro-1-benzofuran

C15H21ClO — CID 66361236

IUPAC2-(3-chloro-4-methylpentyl)-5-methyl-2,3-dihydro-1-benzofuran
SMILESCc1ccc2c(c1)CC(CCC(Cl)C(C)C)O2
InChIInChI=1S/C15H21ClO/c1-10(2)14(16)6-5-13-9-12-8-11(3)4-7-15(12)17-13/h4,7-8,10,13-14H,5-6,9H2,1-3H3
InChIKeyVAFUWMSCRXMSPV-UHFFFAOYSA-N
MW252.78 g/mol
LogP4.34
Rot. Bonds4

About 2-(3-chloro-4-methylpentyl)-5-methyl-2,3-dihydro-1-benzofuran

2-(3-chloro-4-methylpentyl)-5-methyl-2,3-dihydro-1-benzofuran (PubChem CID 66361236) has the molecular formula C15H21ClO and a molecular weight of 252.78 g/mol. Its IUPAC name is 2-(3-chloro-4-methylpentyl)-5-methyl-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name2-(3-chloro-4-methylpentyl)-5-methyl-2,3-dihydro-1-benzofuran
PubChem CID66361236
Molecular FormulaC15H21ClO
Molecular Weight252.78 g/mol
Exact Mass252.13
IUPAC Name2-(3-chloro-4-methylpentyl)-5-methyl-2,3-dihydro-1-benzofuran
SMILESCc1ccc2c(c1)CC(CCC(Cl)C(C)C)O2
InChIInChI=1S/C15H21ClO/c1-10(2)14(16)6-5-13-9-12-8-11(3)4-7-15(12)17-13/h4,7-8,10,13-14H,5-6,9H2,1-3H3
InChIKeyVAFUWMSCRXMSPV-UHFFFAOYSA-N
XLogP4.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.78
LogP ≤ 54.34
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-methyl-4-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)butan-1-ol
CID 66391376
2-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)ethanol
CID 117200722
3-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)propanoic acid
CID 66360253
N-[2-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)ethyl]propan-2-amine
CID 66360873
N-methyl-1-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)pentan-3-amine
CID 66362736
3,3-dimethyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]butan-2-amine
CID 104828148
N-ethyl-2-methyl-6-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)hexan-3-amine
CID 66391958
N-methyl-3-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)-1-phenylpropan-1-amine
CID 66362161
4-methyl-1-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)pentan-2-amine
CID 66394102
4-methyl-3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pentan-2-ol
CID 66360465
3-methyl-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]butan-1-ol
CID 66393909
1-chloro-4,4-dimethyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pentan-3-amine
CID 106354005

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methylpentyl)-5-methyl-2,3-dihydro-1-benzofuran?
The IUPAC name of 2-(3-chloro-4-methylpentyl)-5-methyl-2,3-dihydro-1-benzofuran (CID 66361236) is 2-(3-chloro-4-methylpentyl)-5-methyl-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 2-(3-chloro-4-methylpentyl)-5-methyl-2,3-dihydro-1-benzofuran?
The canonical SMILES for 2-(3-chloro-4-methylpentyl)-5-methyl-2,3-dihydro-1-benzofuran is Cc1ccc2c(c1)CC(CCC(Cl)C(C)C)O2.
What is the InChIKey of 2-(3-chloro-4-methylpentyl)-5-methyl-2,3-dihydro-1-benzofuran?
The InChIKey is VAFUWMSCRXMSPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClO/c1-10(2)14(16)6-5-13-9-12-8-11(3)4-7-15(12)17-13/h4,7-8,10,13-14H,5-6,9H2,1-3H3.
What are the key properties of 2-(3-chloro-4-methylpentyl)-5-methyl-2,3-dihydro-1-benzofuran?
2-(3-chloro-4-methylpentyl)-5-methyl-2,3-dihydro-1-benzofuran has a molecular weight of 252.78 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methylpentyl)-5-methyl-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 66361236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).