1-[4-(bromomethyl)-3-methylphenyl]-4-piperidin-1-ylpiperidine

C18H27BrN2 — CID 107080833

IUPAC1-[4-(bromomethyl)-3-methylphenyl]-4-piperidin-1-ylpiperidine
SMILESCc1cc(N2CCC(N3CCCCC3)CC2)ccc1CBr
InChIInChI=1S/C18H27BrN2/c1-15-13-18(6-5-16(15)14-19)21-11-7-17(8-12-21)20-9-3-2-4-10-20/h5-6,13,17H,2-4,7-12,14H2,1H3
InChIKeyQPGPDVCXWLWEJK-UHFFFAOYSA-N
MW351.33 g/mol
LogP4.34
Rot. Bonds3

About 1-[4-(bromomethyl)-3-methylphenyl]-4-piperidin-1-ylpiperidine

1-[4-(bromomethyl)-3-methylphenyl]-4-piperidin-1-ylpiperidine (PubChem CID 107080833) has the molecular formula C18H27BrN2 and a molecular weight of 351.33 g/mol. Its IUPAC name is 1-[4-(bromomethyl)-3-methylphenyl]-4-piperidin-1-ylpiperidine.

Molecular Properties

Compound Name1-[4-(bromomethyl)-3-methylphenyl]-4-piperidin-1-ylpiperidine
PubChem CID107080833
Molecular FormulaC18H27BrN2
Molecular Weight351.33 g/mol
Exact Mass350.14
IUPAC Name1-[4-(bromomethyl)-3-methylphenyl]-4-piperidin-1-ylpiperidine
SMILESCc1cc(N2CCC(N3CCCCC3)CC2)ccc1CBr
InChIInChI=1S/C18H27BrN2/c1-15-13-18(6-5-16(15)14-19)21-11-7-17(8-12-21)20-9-3-2-4-10-20/h5-6,13,17H,2-4,7-12,14H2,1H3
InChIKeyQPGPDVCXWLWEJK-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': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)aniline
CID 59452966
2-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)benzonitrile
CID 79018586
1-[4-(bromomethyl)-2-methylphenyl]-4-piperidin-1-ylpiperidine
CID 107080827
[2-chloro-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]methanamine
CID 62946182
3-[4-(bromomethyl)-3-methylphenyl]-1,2,4,5-tetrahydro-3-benzazepine
CID 107084024
1-[4-(4-cyclopropylpiperazin-1-yl)-2-methylphenyl]-N-methylmethanamine
CID 62136233
1-(4-ethylphenyl)-4-piperidin-1-ylpiperidine
CID 59545859
[4-(azepan-1-yl)-2-methylphenyl]methanol
CID 62136548
1-(3-ethyl-4-nitrophenyl)-4-piperidin-1-ylpiperidine
CID 59452871
methane;4-piperidin-1-yl-1-(4-propan-2-ylphenyl)piperidine;bis(1-(4-propan-2-ylphenyl)piperidine)
CID 165092457
4-[4-(bromomethyl)-3-methylphenyl]-2,6-dimethylthiomorpholine
CID 107083907
1-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]ethanone
CID 20673114

Frequently Asked Questions

What is the IUPAC name of 1-[4-(bromomethyl)-3-methylphenyl]-4-piperidin-1-ylpiperidine?
The IUPAC name of 1-[4-(bromomethyl)-3-methylphenyl]-4-piperidin-1-ylpiperidine (CID 107080833) is 1-[4-(bromomethyl)-3-methylphenyl]-4-piperidin-1-ylpiperidine.
What is the SMILES notation for 1-[4-(bromomethyl)-3-methylphenyl]-4-piperidin-1-ylpiperidine?
The canonical SMILES for 1-[4-(bromomethyl)-3-methylphenyl]-4-piperidin-1-ylpiperidine is Cc1cc(N2CCC(N3CCCCC3)CC2)ccc1CBr.
What is the InChIKey of 1-[4-(bromomethyl)-3-methylphenyl]-4-piperidin-1-ylpiperidine?
The InChIKey is QPGPDVCXWLWEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrN2/c1-15-13-18(6-5-16(15)14-19)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)-3-methylphenyl]-4-piperidin-1-ylpiperidine?
1-[4-(bromomethyl)-3-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)-3-methylphenyl]-4-piperidin-1-ylpiperidine is sourced from PubChem (CID 107080833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).