1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-(chloromethyl)piperidine

C15H19Cl2NO — CID 113403675

IUPAC1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-(chloromethyl)piperidine
SMILESClCC1CCN(Cc2cc(Cl)cc3c2OCC3)CC1
InChIInChI=1S/C15H19Cl2NO/c16-9-11-1-4-18(5-2-11)10-13-8-14(17)7-12-3-6-19-15(12)13/h7-8,11H,1-6,9-10H2
InChIKeyOVOMSGUOIREQAH-UHFFFAOYSA-N
MW300.23 g/mol
LogP3.73
Rot. Bonds3

About 1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-(chloromethyl)piperidine

1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-(chloromethyl)piperidine (PubChem CID 113403675) has the molecular formula C15H19Cl2NO and a molecular weight of 300.23 g/mol. Its IUPAC name is 1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-(chloromethyl)piperidine.

Molecular Properties

Compound Name1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-(chloromethyl)piperidine
PubChem CID113403675
Molecular FormulaC15H19Cl2NO
Molecular Weight300.23 g/mol
Exact Mass299.08
IUPAC Name1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-(chloromethyl)piperidine
SMILESClCC1CCN(Cc2cc(Cl)cc3c2OCC3)CC1
InChIInChI=1S/C15H19Cl2NO/c16-9-11-1-4-18(5-2-11)10-13-8-14(17)7-12-3-6-19-15(12)13/h7-8,11H,1-6,9-10H2
InChIKeyOVOMSGUOIREQAH-UHFFFAOYSA-N
XLogP3.73
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.23
LogP ≤ 53.73
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

4-[[1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]pyrrolidin-3-yl]methyl]morpholine
CID 75520123
1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]pyrrolidin-3-ol
CID 113403630
(3R,4S)-1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]pyrrolidine-3,4-diol
CID 113383744
1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-methylpiperidin-4-ol
CID 114502371
1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-(chloromethyl)azepane
CID 116638621
2-(bromomethyl)-1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]azepane
CID 116638420
2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,7-diazaspiro[4.4]nonane
CID 120908682
N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-(chloromethyl)cyclohexan-1-amine
CID 106365169
4-(chloromethyl)-1-[(2,4-dichlorophenyl)methyl]piperidine
CID 63387554
1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-N-ethylpiperidin-4-amine
CID 104703007
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-cyclopentylpropan-2-amine
CID 105031505
5-chloro-7-(2-chloropropyl)-2,3-dihydro-1-benzofuran
CID 126973912

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-(chloromethyl)piperidine?
The IUPAC name of 1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-(chloromethyl)piperidine (CID 113403675) is 1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-(chloromethyl)piperidine.
What is the SMILES notation for 1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-(chloromethyl)piperidine?
The canonical SMILES for 1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-(chloromethyl)piperidine is ClCC1CCN(Cc2cc(Cl)cc3c2OCC3)CC1.
What is the InChIKey of 1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-(chloromethyl)piperidine?
The InChIKey is OVOMSGUOIREQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Cl2NO/c16-9-11-1-4-18(5-2-11)10-13-8-14(17)7-12-3-6-19-15(12)13/h7-8,11H,1-6,9-10H2.
What are the key properties of 1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-(chloromethyl)piperidine?
1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-(chloromethyl)piperidine has a molecular weight of 300.23 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-(chloromethyl)piperidine is sourced from PubChem (CID 113403675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).