1-[(6-bromo-3,4-dihydro-1H-isochromen-8-yl)methyl]-4-methylpiperidine

C16H22BrNO — CID 171606569

IUPAC1-[(6-bromo-3,4-dihydro-1H-isochromen-8-yl)methyl]-4-methylpiperidine
SMILESCC1CCN(Cc2cc(Br)cc3c2COCC3)CC1
InChIInChI=1S/C16H22BrNO/c1-12-2-5-18(6-3-12)10-14-9-15(17)8-13-4-7-19-11-16(13)14/h8-9,12H,2-7,10-11H2,1H3
InChIKeyBSAOEBHNOCLAFJ-UHFFFAOYSA-N
MW324.26 g/mol
LogP3.75
Rot. Bonds2

About 1-[(6-bromo-3,4-dihydro-1H-isochromen-8-yl)methyl]-4-methylpiperidine

1-[(6-bromo-3,4-dihydro-1H-isochromen-8-yl)methyl]-4-methylpiperidine (PubChem CID 171606569) has the molecular formula C16H22BrNO and a molecular weight of 324.26 g/mol. Its IUPAC name is 1-[(6-bromo-3,4-dihydro-1H-isochromen-8-yl)methyl]-4-methylpiperidine.

Molecular Properties

Compound Name1-[(6-bromo-3,4-dihydro-1H-isochromen-8-yl)methyl]-4-methylpiperidine
PubChem CID171606569
Molecular FormulaC16H22BrNO
Molecular Weight324.26 g/mol
Exact Mass323.09
IUPAC Name1-[(6-bromo-3,4-dihydro-1H-isochromen-8-yl)methyl]-4-methylpiperidine
SMILESCC1CCN(Cc2cc(Br)cc3c2COCC3)CC1
InChIInChI=1S/C16H22BrNO/c1-12-2-5-18(6-3-12)10-14-9-15(17)8-13-4-7-19-11-16(13)14/h8-9,12H,2-7,10-11H2,1H3
InChIKeyBSAOEBHNOCLAFJ-UHFFFAOYSA-N
XLogP3.75
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(6-bromo-3,4-dihydro-1H-isochromen-8-yl)methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
CID 175819901
4-[(6-tert-butyl-3,4-dihydro-1H-isochromen-8-yl)methyl]morpholine
CID 171606507
N-[(6-bromo-3,4-dihydro-1H-isochromen-8-yl)methyl]-1-cyclopropylmethanamine
CID 164912990
1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-N-ethylpiperidin-4-amine
CID 104703007
N-[[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]pyrrolidin-3-yl]methyl]propan-2-amine
CID 104703022
N-[4-bromo-2,6-bis(morpholin-4-ylmethyl)phenyl]acetamide
CID 70622393
1-[[5-bromo-2-(2,2-difluoroethoxy)phenyl]methyl]-4-methylpiperidine
CID 176514423
1-[[3-bromo-5-(trifluoromethoxy)phenyl]methyl]-4-methylpiperidine
CID 172648437
4-methyl-1-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine
CID 53443850
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methylcyclohexane-1-carboxamide
CID 104702788
[5-methyl-4-[(4-methylpiperidin-1-yl)methyl]thiophen-2-yl]methanamine
CID 80727522
2-hydroxy-3,5,7-tris[(4-methylpiperidin-1-yl)methyl]cyclohepta-2,4,6-trien-1-one
CID 46913724

Frequently Asked Questions

What is the IUPAC name of 1-[(6-bromo-3,4-dihydro-1H-isochromen-8-yl)methyl]-4-methylpiperidine?
The IUPAC name of 1-[(6-bromo-3,4-dihydro-1H-isochromen-8-yl)methyl]-4-methylpiperidine (CID 171606569) is 1-[(6-bromo-3,4-dihydro-1H-isochromen-8-yl)methyl]-4-methylpiperidine.
What is the SMILES notation for 1-[(6-bromo-3,4-dihydro-1H-isochromen-8-yl)methyl]-4-methylpiperidine?
The canonical SMILES for 1-[(6-bromo-3,4-dihydro-1H-isochromen-8-yl)methyl]-4-methylpiperidine is CC1CCN(Cc2cc(Br)cc3c2COCC3)CC1.
What is the InChIKey of 1-[(6-bromo-3,4-dihydro-1H-isochromen-8-yl)methyl]-4-methylpiperidine?
The InChIKey is BSAOEBHNOCLAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO/c1-12-2-5-18(6-3-12)10-14-9-15(17)8-13-4-7-19-11-16(13)14/h8-9,12H,2-7,10-11H2,1H3.
What are the key properties of 1-[(6-bromo-3,4-dihydro-1H-isochromen-8-yl)methyl]-4-methylpiperidine?
1-[(6-bromo-3,4-dihydro-1H-isochromen-8-yl)methyl]-4-methylpiperidine has a molecular weight of 324.26 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-bromo-3,4-dihydro-1H-isochromen-8-yl)methyl]-4-methylpiperidine is sourced from PubChem (CID 171606569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).