1-[4-(bromomethyl)-2-methylphenyl]-4-piperidin-1-ylpiperidine

C18H27BrN2 — CID 107080827

IUPAC1-[4-(bromomethyl)-2-methylphenyl]-4-piperidin-1-ylpiperidine
SMILESCc1cc(CBr)ccc1N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C18H27BrN2/c1-15-13-16(14-19)5-6-18(15)21-11-7-17(8-12-21)20-9-3-2-4-10-20/h5-6,13,17H,2-4,7-12,14H2,1H3
InChIKeyCTIZPTMPDHHBSJ-UHFFFAOYSA-N
MW351.33 g/mol
LogP4.34
Rot. Bonds3

About 1-[4-(bromomethyl)-2-methylphenyl]-4-piperidin-1-ylpiperidine

1-[4-(bromomethyl)-2-methylphenyl]-4-piperidin-1-ylpiperidine (PubChem CID 107080827) has the molecular formula C18H27BrN2 and a molecular weight of 351.33 g/mol. Its IUPAC name is 1-[4-(bromomethyl)-2-methylphenyl]-4-piperidin-1-ylpiperidine.

Molecular Properties

Compound Name1-[4-(bromomethyl)-2-methylphenyl]-4-piperidin-1-ylpiperidine
PubChem CID107080827
Molecular FormulaC18H27BrN2
Molecular Weight351.33 g/mol
Exact Mass350.14
IUPAC Name1-[4-(bromomethyl)-2-methylphenyl]-4-piperidin-1-ylpiperidine
SMILESCc1cc(CBr)ccc1N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C18H27BrN2/c1-15-13-16(14-19)5-6-18(15)21-11-7-17(8-12-21)20-9-3-2-4-10-20/h5-6,13,17H,2-4,7-12,14H2,1H3
InChIKeyCTIZPTMPDHHBSJ-UHFFFAOYSA-N
XLogP4.34
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 54.34
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

[3-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]methanol
CID 62122049
1-(2,4-dimethylphenyl)-4-pyrrolidin-1-ylpiperidine
CID 71106426
[3-methyl-4-(3-piperidin-1-ylpyrrolidin-1-yl)phenyl]methanol
CID 63170440
1-[4-(bromomethyl)-2-methylphenyl]-4,4-dimethylpiperidine
CID 107082938
4-[4-(azetidin-1-yl)piperidin-1-yl]-3-methylaniline
CID 142621533
[4-(4-cyclopropylpiperazin-1-yl)-3-methylphenyl]methanol
CID 55039974
1-[4-(bromomethyl)-3-methylphenyl]-4-piperidin-1-ylpiperidine
CID 107080833
1-[4-(bromomethyl)-2-methylphenyl]-3-(methoxymethyl)pyrrolidine
CID 107084059
3-[4-(bromomethyl)-2-methylphenyl]-1,2,4,5-tetrahydro-3-benzazepine
CID 107084019
4-methyl-3-(4-piperidin-1-ylpiperidin-1-yl)aniline
CID 62590147
1-[4-(chloromethyl)-2-methylphenyl]azocane
CID 63539921
1-[4-(bromomethyl)-2-methylphenyl]-4-methylsulfonylpiperazine
CID 107083157

Frequently Asked Questions

What is the IUPAC name of 1-[4-(bromomethyl)-2-methylphenyl]-4-piperidin-1-ylpiperidine?
The IUPAC name of 1-[4-(bromomethyl)-2-methylphenyl]-4-piperidin-1-ylpiperidine (CID 107080827) is 1-[4-(bromomethyl)-2-methylphenyl]-4-piperidin-1-ylpiperidine.
What is the SMILES notation for 1-[4-(bromomethyl)-2-methylphenyl]-4-piperidin-1-ylpiperidine?
The canonical SMILES for 1-[4-(bromomethyl)-2-methylphenyl]-4-piperidin-1-ylpiperidine is Cc1cc(CBr)ccc1N1CCC(N2CCCCC2)CC1.
What is the InChIKey of 1-[4-(bromomethyl)-2-methylphenyl]-4-piperidin-1-ylpiperidine?
The InChIKey is CTIZPTMPDHHBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrN2/c1-15-13-16(14-19)5-6-18(15)21-11-7-17(8-12-21)20-9-3-2-4-10-20/h5-6,13,17H,2-4,7-12,14H2,1H3.
What are the key properties of 1-[4-(bromomethyl)-2-methylphenyl]-4-piperidin-1-ylpiperidine?
1-[4-(bromomethyl)-2-methylphenyl]-4-piperidin-1-ylpiperidine has a molecular weight of 351.33 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(bromomethyl)-2-methylphenyl]-4-piperidin-1-ylpiperidine is sourced from PubChem (CID 107080827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).