N-(2-bromo-5-chloro-4-methylphenyl)-1-(3-methylbut-2-enyl)piperidin-4-amine

C17H24BrClN2 — CID 104722912

IUPACN-(2-bromo-5-chloro-4-methylphenyl)-1-(3-methylbut-2-enyl)piperidin-4-amine
SMILESCC(C)=CCN1CCC(Nc2cc(Cl)c(C)cc2Br)CC1
InChIInChI=1S/C17H24BrClN2/c1-12(2)4-7-21-8-5-14(6-9-21)20-17-11-16(19)13(3)10-15(17)18/h4,10-11,14,20H,5-9H2,1-3H3
InChIKeyQCFGPIJZEHXSSI-UHFFFAOYSA-N
MW371.75 g/mol
LogP5.25
Rot. Bonds4

About N-(2-bromo-5-chloro-4-methylphenyl)-1-(3-methylbut-2-enyl)piperidin-4-amine

N-(2-bromo-5-chloro-4-methylphenyl)-1-(3-methylbut-2-enyl)piperidin-4-amine (PubChem CID 104722912) has the molecular formula C17H24BrClN2 and a molecular weight of 371.75 g/mol. Its IUPAC name is N-(2-bromo-5-chloro-4-methylphenyl)-1-(3-methylbut-2-enyl)piperidin-4-amine.

Molecular Properties

Compound NameN-(2-bromo-5-chloro-4-methylphenyl)-1-(3-methylbut-2-enyl)piperidin-4-amine
PubChem CID104722912
Molecular FormulaC17H24BrClN2
Molecular Weight371.75 g/mol
Exact Mass370.08
IUPAC NameN-(2-bromo-5-chloro-4-methylphenyl)-1-(3-methylbut-2-enyl)piperidin-4-amine
SMILESCC(C)=CCN1CCC(Nc2cc(Cl)c(C)cc2Br)CC1
InChIInChI=1S/C17H24BrClN2/c1-12(2)4-7-21-8-5-14(6-9-21)20-17-11-16(19)13(3)10-15(17)18/h4,10-11,14,20H,5-9H2,1-3H3
InChIKeyQCFGPIJZEHXSSI-UHFFFAOYSA-N
XLogP5.25
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.75
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methylbut-2-enyl)-N-(2,4,5-trichlorophenyl)piperidin-4-amine
CID 43759083
N-(5-bromo-2-chlorophenyl)-1-(3-methylbut-2-enyl)piperidin-4-amine
CID 63477729
N-(3-chloro-2-methylphenyl)-1-(3-methylbut-2-enyl)piperidin-4-amine
CID 43758624
1-(3-methylbut-2-enyl)-N-(2,4,6-tribromophenyl)piperidin-4-amine
CID 43773632
N-(3-bromo-5-methylphenyl)-1-(3-methylbut-2-enyl)piperidin-4-amine
CID 107582294
N-(2-bromo-5-chloro-4-methylphenyl)-1-propan-2-ylazepan-4-amine
CID 104722837
N-(4-methoxy-2-methylphenyl)-1-(3-methylbut-2-enyl)piperidin-4-amine
CID 62871140
N-(4-bromo-2,6-difluorophenyl)-1-(3-methylbut-2-enyl)piperidin-4-amine
CID 65467725
2-methyl-5-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]phenol
CID 107700226
trans-(1R,2R)-2-(2-bromo-5-chloro-4-methylanilino)cyclopentan-1-ol
CID 102734035
N-(2-bromo-5-chloro-4-methylphenyl)oxepan-4-amine
CID 113445409
N-(2,5-dichloro-4-methylphenyl)-1-prop-2-ynylpiperidin-4-amine
CID 104726156

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-5-chloro-4-methylphenyl)-1-(3-methylbut-2-enyl)piperidin-4-amine?
The IUPAC name of N-(2-bromo-5-chloro-4-methylphenyl)-1-(3-methylbut-2-enyl)piperidin-4-amine (CID 104722912) is N-(2-bromo-5-chloro-4-methylphenyl)-1-(3-methylbut-2-enyl)piperidin-4-amine.
What is the SMILES notation for N-(2-bromo-5-chloro-4-methylphenyl)-1-(3-methylbut-2-enyl)piperidin-4-amine?
The canonical SMILES for N-(2-bromo-5-chloro-4-methylphenyl)-1-(3-methylbut-2-enyl)piperidin-4-amine is CC(C)=CCN1CCC(Nc2cc(Cl)c(C)cc2Br)CC1.
What is the InChIKey of N-(2-bromo-5-chloro-4-methylphenyl)-1-(3-methylbut-2-enyl)piperidin-4-amine?
The InChIKey is QCFGPIJZEHXSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrClN2/c1-12(2)4-7-21-8-5-14(6-9-21)20-17-11-16(19)13(3)10-15(17)18/h4,10-11,14,20H,5-9H2,1-3H3.
What are the key properties of N-(2-bromo-5-chloro-4-methylphenyl)-1-(3-methylbut-2-enyl)piperidin-4-amine?
N-(2-bromo-5-chloro-4-methylphenyl)-1-(3-methylbut-2-enyl)piperidin-4-amine has a molecular weight of 371.75 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-5-chloro-4-methylphenyl)-1-(3-methylbut-2-enyl)piperidin-4-amine is sourced from PubChem (CID 104722912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).