7-(3-chloro-4-methylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine

C15H21ClO2 — CID 64508886

IUPAC7-(3-chloro-4-methylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine
SMILESCC(C)C(Cl)CCc1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H21ClO2/c1-11(2)13(16)6-4-12-5-7-14-15(10-12)18-9-3-8-17-14/h5,7,10-11,13H,3-4,6,8-9H2,1-2H3
InChIKeyUAHZLJILYSZRCB-UHFFFAOYSA-N
MW268.78 g/mol
LogP4.04
Rot. Bonds4

About 7-(3-chloro-4-methylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine

7-(3-chloro-4-methylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine (PubChem CID 64508886) has the molecular formula C15H21ClO2 and a molecular weight of 268.78 g/mol. Its IUPAC name is 7-(3-chloro-4-methylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine.

Molecular Properties

Compound Name7-(3-chloro-4-methylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine
PubChem CID64508886
Molecular FormulaC15H21ClO2
Molecular Weight268.78 g/mol
Exact Mass268.12
IUPAC Name7-(3-chloro-4-methylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine
SMILESCC(C)C(Cl)CCc1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H21ClO2/c1-11(2)13(16)6-4-12-5-7-14-15(10-12)18-9-3-8-17-14/h5,7,10-11,13H,3-4,6,8-9H2,1-2H3
InChIKeyUAHZLJILYSZRCB-UHFFFAOYSA-N
XLogP4.04
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.78
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-(2-isocyanatoethyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 82285759
1-cyclopropyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-ol
CID 64513955
7-(4-chlorobutyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 54449265
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-phenylpropan-1-ol
CID 64513516
3-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,1-diol
CID 163584472
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropan-1-amine
CID 64664962
4-(3-chloro-4-methylpentyl)-1,2-dimethylbenzene
CID 63461673
3-methylbutyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate
CID 86947567
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylpropan-1-amine
CID 58080614
N'-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-N'-methylmethanediamine
CID 115226187
N-[1-(4-chlorophenyl)ethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylpropanamide
CID 86944243
1-amino-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-propan-2-ylguanidine
CID 116512106

Frequently Asked Questions

What is the IUPAC name of 7-(3-chloro-4-methylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine?
The IUPAC name of 7-(3-chloro-4-methylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine (CID 64508886) is 7-(3-chloro-4-methylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine.
What is the SMILES notation for 7-(3-chloro-4-methylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine?
The canonical SMILES for 7-(3-chloro-4-methylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine is CC(C)C(Cl)CCc1ccc2c(c1)OCCCO2.
What is the InChIKey of 7-(3-chloro-4-methylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine?
The InChIKey is UAHZLJILYSZRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClO2/c1-11(2)13(16)6-4-12-5-7-14-15(10-12)18-9-3-8-17-14/h5,7,10-11,13H,3-4,6,8-9H2,1-2H3.
What are the key properties of 7-(3-chloro-4-methylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine?
7-(3-chloro-4-methylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine has a molecular weight of 268.78 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chloro-4-methylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine is sourced from PubChem (CID 64508886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).