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

C17H24BrNO — CID 106838215

IUPAC4-(1-bromoethyl)-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine
SMILESCc1ccc2c(c1)CC(CN1CCC(C(C)Br)CC1)O2
InChIInChI=1S/C17H24BrNO/c1-12-3-4-17-15(9-12)10-16(20-17)11-19-7-5-14(6-8-19)13(2)18/h3-4,9,13-14,16H,5-8,10-11H2,1-2H3
InChIKeyHUZKKNHYMKMNKI-UHFFFAOYSA-N
MW338.29 g/mol
LogP3.79
Rot. Bonds3

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

4-(1-bromoethyl)-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine (PubChem CID 106838215) has the molecular formula C17H24BrNO and a molecular weight of 338.29 g/mol. Its IUPAC name is 4-(1-bromoethyl)-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine.

Molecular Properties

Compound Name4-(1-bromoethyl)-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine
PubChem CID106838215
Molecular FormulaC17H24BrNO
Molecular Weight338.29 g/mol
Exact Mass337.10
IUPAC Name4-(1-bromoethyl)-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine
SMILESCc1ccc2c(c1)CC(CN1CCC(C(C)Br)CC1)O2
InChIInChI=1S/C17H24BrNO/c1-12-3-4-17-15(9-12)10-16(20-17)11-19-7-5-14(6-8-19)13(2)18/h3-4,9,13-14,16H,5-8,10-11H2,1-2H3
InChIKeyHUZKKNHYMKMNKI-UHFFFAOYSA-N
XLogP3.79
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 53.79
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

[1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidin-4-yl]methanamine
CID 66361908
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-[1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidin-4-yl]ethanamine
CID 66366018
1-[1-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidin-4-yl]ethanamine
CID 66360453
3-ethyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]azetidin-3-amine
CID 66392147
3-(2-chloroethyl)-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine
CID 66362787
1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylsulfanylpiperidine-4-carbonitrile
CID 66360403
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
5-methyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidin-3-amine
CID 79993423
2-[1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidin-3-yl]acetic acid
CID 66361017

Frequently Asked Questions

What is the IUPAC name of 4-(1-bromoethyl)-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine?
The IUPAC name of 4-(1-bromoethyl)-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine (CID 106838215) is 4-(1-bromoethyl)-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine.
What is the SMILES notation for 4-(1-bromoethyl)-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine?
The canonical SMILES for 4-(1-bromoethyl)-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine is Cc1ccc2c(c1)CC(CN1CCC(C(C)Br)CC1)O2.
What is the InChIKey of 4-(1-bromoethyl)-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine?
The InChIKey is HUZKKNHYMKMNKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNO/c1-12-3-4-17-15(9-12)10-16(20-17)11-19-7-5-14(6-8-19)13(2)18/h3-4,9,13-14,16H,5-8,10-11H2,1-2H3.
What are the key properties of 4-(1-bromoethyl)-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine?
4-(1-bromoethyl)-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine has a molecular weight of 338.29 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-bromoethyl)-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine is sourced from PubChem (CID 106838215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).