3-(3-bromophenyl)-4-heptyl-4-methylpiperidine

C19H30BrN — CID 79429997

IUPAC3-(3-bromophenyl)-4-heptyl-4-methylpiperidine
SMILESCCCCCCCC1(C)CCNCC1c1cccc(Br)c1
InChIInChI=1S/C19H30BrN/c1-3-4-5-6-7-11-19(2)12-13-21-15-18(19)16-9-8-10-17(20)14-16/h8-10,14,18,21H,3-7,11-13,15H2,1-2H3
InChIKeyCYDVPVASRGRZNR-UHFFFAOYSA-N
MW352.36 g/mol
LogP5.89
Rot. Bonds7

About 3-(3-bromophenyl)-4-heptyl-4-methylpiperidine

3-(3-bromophenyl)-4-heptyl-4-methylpiperidine (PubChem CID 79429997) has the molecular formula C19H30BrN and a molecular weight of 352.36 g/mol. Its IUPAC name is 3-(3-bromophenyl)-4-heptyl-4-methylpiperidine.

Molecular Properties

Compound Name3-(3-bromophenyl)-4-heptyl-4-methylpiperidine
PubChem CID79429997
Molecular FormulaC19H30BrN
Molecular Weight352.36 g/mol
Exact Mass351.16
IUPAC Name3-(3-bromophenyl)-4-heptyl-4-methylpiperidine
SMILESCCCCCCCC1(C)CCNCC1c1cccc(Br)c1
InChIInChI=1S/C19H30BrN/c1-3-4-5-6-7-11-19(2)12-13-21-15-18(19)16-9-8-10-17(20)14-16/h8-10,14,18,21H,3-7,11-13,15H2,1-2H3
InChIKeyCYDVPVASRGRZNR-UHFFFAOYSA-N
XLogP5.89
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.36
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-(3-bromophenyl)-4-heptyl-4-methylpiperidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-4-heptyl-4-methylpiperidine?
The IUPAC name of 3-(3-bromophenyl)-4-heptyl-4-methylpiperidine (CID 79429997) is 3-(3-bromophenyl)-4-heptyl-4-methylpiperidine.
What is the SMILES notation for 3-(3-bromophenyl)-4-heptyl-4-methylpiperidine?
The canonical SMILES for 3-(3-bromophenyl)-4-heptyl-4-methylpiperidine is CCCCCCCC1(C)CCNCC1c1cccc(Br)c1.
What is the InChIKey of 3-(3-bromophenyl)-4-heptyl-4-methylpiperidine?
The InChIKey is CYDVPVASRGRZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30BrN/c1-3-4-5-6-7-11-19(2)12-13-21-15-18(19)16-9-8-10-17(20)14-16/h8-10,14,18,21H,3-7,11-13,15H2,1-2H3.
What are the key properties of 3-(3-bromophenyl)-4-heptyl-4-methylpiperidine?
3-(3-bromophenyl)-4-heptyl-4-methylpiperidine has a molecular weight of 352.36 g/mol, XLogP of 5.89, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-4-heptyl-4-methylpiperidine is sourced from PubChem (CID 79429997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).