3-(2-chloroethyl)-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine

C17H24ClNO — CID 66362787

IUPAC3-(2-chloroethyl)-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine
SMILESCc1ccc2c(c1)CC(CN1CCCC(CCCl)C1)O2
InChIInChI=1S/C17H24ClNO/c1-13-4-5-17-15(9-13)10-16(20-17)12-19-8-2-3-14(11-19)6-7-18/h4-5,9,14,16H,2-3,6-8,10-12H2,1H3
InChIKeyCTEGZCSRPWAVBW-UHFFFAOYSA-N
MW293.84 g/mol
LogP3.64
Rot. Bonds4

About 3-(2-chloroethyl)-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine

3-(2-chloroethyl)-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine (PubChem CID 66362787) has the molecular formula C17H24ClNO and a molecular weight of 293.84 g/mol. Its IUPAC name is 3-(2-chloroethyl)-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine.

Molecular Properties

Compound Name3-(2-chloroethyl)-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine
PubChem CID66362787
Molecular FormulaC17H24ClNO
Molecular Weight293.84 g/mol
Exact Mass293.15
IUPAC Name3-(2-chloroethyl)-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine
SMILESCc1ccc2c(c1)CC(CN1CCCC(CCCl)C1)O2
InChIInChI=1S/C17H24ClNO/c1-13-4-5-17-15(9-13)10-16(20-17)12-19-8-2-3-14(11-19)6-7-18/h4-5,9,14,16H,2-3,6-8,10-12H2,1H3
InChIKeyCTEGZCSRPWAVBW-UHFFFAOYSA-N
XLogP3.64
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.84
LogP ≤ 53.64
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

2-[1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidin-3-yl]acetic acid
CID 66361017
1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine-3-carbothioamide
CID 66361752
1-[1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidin-3-yl]ethanone
CID 66362331
3-chloro-4-methyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine
CID 102960251
1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]azetidin-3-amine
CID 66360837
[1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidin-4-yl]methanamine
CID 66361908
4-(1-bromoethyl)-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine
CID 106838215
5-methyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidin-3-amine
CID 79993423
3-[1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrrolidin-2-yl]propan-1-ol
CID 66361819
(NE)-N-[3-ethyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidin-4-ylidene]hydroxylamine
CID 114509597
3-ethyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]azetidin-3-amine
CID 66392147
2-(3-chloro-4-methylpentyl)-5-methyl-2,3-dihydro-1-benzofuran
CID 66361236

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroethyl)-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine?
The IUPAC name of 3-(2-chloroethyl)-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine (CID 66362787) is 3-(2-chloroethyl)-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine.
What is the SMILES notation for 3-(2-chloroethyl)-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine?
The canonical SMILES for 3-(2-chloroethyl)-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine is Cc1ccc2c(c1)CC(CN1CCCC(CCCl)C1)O2.
What is the InChIKey of 3-(2-chloroethyl)-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine?
The InChIKey is CTEGZCSRPWAVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO/c1-13-4-5-17-15(9-13)10-16(20-17)12-19-8-2-3-14(11-19)6-7-18/h4-5,9,14,16H,2-3,6-8,10-12H2,1H3.
What are the key properties of 3-(2-chloroethyl)-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine?
3-(2-chloroethyl)-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine has a molecular weight of 293.84 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroethyl)-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine is sourced from PubChem (CID 66362787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).