N-[(3-chloro-4-fluorophenyl)methyl]-1-(3-methylbut-2-enyl)piperidin-4-amine

C17H24ClFN2 — CID 62538080

IUPACN-[(3-chloro-4-fluorophenyl)methyl]-1-(3-methylbut-2-enyl)piperidin-4-amine
SMILESCC(C)=CCN1CCC(NCc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C17H24ClFN2/c1-13(2)5-8-21-9-6-15(7-10-21)20-12-14-3-4-17(19)16(18)11-14/h3-5,11,15,20H,6-10,12H2,1-2H3
InChIKeyXCEZVHWLGDQJKS-UHFFFAOYSA-N
MW310.84 g/mol
LogP4.00
Rot. Bonds5

About N-[(3-chloro-4-fluorophenyl)methyl]-1-(3-methylbut-2-enyl)piperidin-4-amine

N-[(3-chloro-4-fluorophenyl)methyl]-1-(3-methylbut-2-enyl)piperidin-4-amine (PubChem CID 62538080) has the molecular formula C17H24ClFN2 and a molecular weight of 310.84 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-1-(3-methylbut-2-enyl)piperidin-4-amine.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)methyl]-1-(3-methylbut-2-enyl)piperidin-4-amine
PubChem CID62538080
Molecular FormulaC17H24ClFN2
Molecular Weight310.84 g/mol
Exact Mass310.16
IUPAC NameN-[(3-chloro-4-fluorophenyl)methyl]-1-(3-methylbut-2-enyl)piperidin-4-amine
SMILESCC(C)=CCN1CCC(NCc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C17H24ClFN2/c1-13(2)5-8-21-9-6-15(7-10-21)20-12-14-3-4-17(19)16(18)11-14/h3-5,11,15,20H,6-10,12H2,1-2H3
InChIKeyXCEZVHWLGDQJKS-UHFFFAOYSA-N
XLogP4.00
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.84
LogP ≤ 54.00
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

N-[(3-chloro-4-fluorophenyl)methyl]-1-cyclopropylpiperidin-4-amine
CID 81144619
4-tert-butyl-N-[(3-chloro-4-fluorophenyl)methyl]cyclohexan-1-amine
CID 63476637
2-[[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]methyl]phenol
CID 115617583
4-[(3-chloro-4-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 81155541
4-[[(1-ethylpiperidin-4-yl)amino]methyl]-2-fluorophenol
CID 103784727
1-(3-methylbut-2-enyl)-N-(2,4,5-trichlorophenyl)piperidin-4-amine
CID 43759083
N-[(3-chloro-4-fluorophenyl)methyl]-3-(4-fluorophenyl)cyclobutan-1-amine
CID 62537092
N-[2-(3-chloro-4-fluorophenyl)ethyl]cyclopropanamine
CID 80503769
1-(3-methylbut-2-enyl)-N-(thiophen-2-ylmethyl)piperidin-4-amine
CID 43769320
N-[(3-chloro-4-methylphenyl)methyl]-1-methylpiperidin-4-amine
CID 106816236
N-[(3-chloro-4-fluorophenyl)methyl]-2,3-dihydro-1H-inden-2-amine
CID 62539237
N-[[3-chloro-4-(3-chloro-4-fluorophenoxy)phenyl]methyl]cyclopropanamine
CID 81151397

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-1-(3-methylbut-2-enyl)piperidin-4-amine?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-1-(3-methylbut-2-enyl)piperidin-4-amine (CID 62538080) is N-[(3-chloro-4-fluorophenyl)methyl]-1-(3-methylbut-2-enyl)piperidin-4-amine.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]-1-(3-methylbut-2-enyl)piperidin-4-amine?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-1-(3-methylbut-2-enyl)piperidin-4-amine is CC(C)=CCN1CCC(NCc2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]-1-(3-methylbut-2-enyl)piperidin-4-amine?
The InChIKey is XCEZVHWLGDQJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClFN2/c1-13(2)5-8-21-9-6-15(7-10-21)20-12-14-3-4-17(19)16(18)11-14/h3-5,11,15,20H,6-10,12H2,1-2H3.
What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]-1-(3-methylbut-2-enyl)piperidin-4-amine?
N-[(3-chloro-4-fluorophenyl)methyl]-1-(3-methylbut-2-enyl)piperidin-4-amine has a molecular weight of 310.84 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)methyl]-1-(3-methylbut-2-enyl)piperidin-4-amine is sourced from PubChem (CID 62538080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).