1-(3-methylbut-2-enyl)-N-(2,4,5-trichlorophenyl)piperidin-4-amine

C16H21Cl3N2 — CID 43759083

IUPAC1-(3-methylbut-2-enyl)-N-(2,4,5-trichlorophenyl)piperidin-4-amine
SMILESCC(C)=CCN1CCC(Nc2cc(Cl)c(Cl)cc2Cl)CC1
InChIInChI=1S/C16H21Cl3N2/c1-11(2)3-6-21-7-4-12(5-8-21)20-16-10-14(18)13(17)9-15(16)19/h3,9-10,12,20H,4-8H2,1-2H3
InChIKeyJXUXSYVTCPPNGY-UHFFFAOYSA-N
MW347.72 g/mol
LogP5.49
Rot. Bonds4

About 1-(3-methylbut-2-enyl)-N-(2,4,5-trichlorophenyl)piperidin-4-amine

1-(3-methylbut-2-enyl)-N-(2,4,5-trichlorophenyl)piperidin-4-amine (PubChem CID 43759083) has the molecular formula C16H21Cl3N2 and a molecular weight of 347.72 g/mol. Its IUPAC name is 1-(3-methylbut-2-enyl)-N-(2,4,5-trichlorophenyl)piperidin-4-amine.

Molecular Properties

Compound Name1-(3-methylbut-2-enyl)-N-(2,4,5-trichlorophenyl)piperidin-4-amine
PubChem CID43759083
Molecular FormulaC16H21Cl3N2
Molecular Weight347.72 g/mol
Exact Mass346.08
IUPAC Name1-(3-methylbut-2-enyl)-N-(2,4,5-trichlorophenyl)piperidin-4-amine
SMILESCC(C)=CCN1CCC(Nc2cc(Cl)c(Cl)cc2Cl)CC1
InChIInChI=1S/C16H21Cl3N2/c1-11(2)3-6-21-7-4-12(5-8-21)20-16-10-14(18)13(17)9-15(16)19/h3,9-10,12,20H,4-8H2,1-2H3
InChIKeyJXUXSYVTCPPNGY-UHFFFAOYSA-N
XLogP5.49
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.72
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(5-bromo-2-chlorophenyl)-1-(3-methylbut-2-enyl)piperidin-4-amine
CID 63477729
N-(2-bromo-5-chloro-4-methylphenyl)-1-(3-methylbut-2-enyl)piperidin-4-amine
CID 104722912
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-(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
N-(3-bromo-5-methylphenyl)-1-(3-methylbut-2-enyl)piperidin-4-amine
CID 107582294
N-(3-fluorophenyl)-1-(3-methylbut-2-enyl)piperidin-4-amine
CID 43762199
2-methyl-5-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]phenol
CID 107700226
N-[(3-chloro-4-fluorophenyl)methyl]-1-(3-methylbut-2-enyl)piperidin-4-amine
CID 62538080
1-(3-methylbut-2-enyl)-N-thiophen-3-ylpiperidin-4-amine
CID 66350332
2,4,5-trichloro-N-cyclohexylaniline
CID 28553160

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbut-2-enyl)-N-(2,4,5-trichlorophenyl)piperidin-4-amine?
The IUPAC name of 1-(3-methylbut-2-enyl)-N-(2,4,5-trichlorophenyl)piperidin-4-amine (CID 43759083) is 1-(3-methylbut-2-enyl)-N-(2,4,5-trichlorophenyl)piperidin-4-amine.
What is the SMILES notation for 1-(3-methylbut-2-enyl)-N-(2,4,5-trichlorophenyl)piperidin-4-amine?
The canonical SMILES for 1-(3-methylbut-2-enyl)-N-(2,4,5-trichlorophenyl)piperidin-4-amine is CC(C)=CCN1CCC(Nc2cc(Cl)c(Cl)cc2Cl)CC1.
What is the InChIKey of 1-(3-methylbut-2-enyl)-N-(2,4,5-trichlorophenyl)piperidin-4-amine?
The InChIKey is JXUXSYVTCPPNGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl3N2/c1-11(2)3-6-21-7-4-12(5-8-21)20-16-10-14(18)13(17)9-15(16)19/h3,9-10,12,20H,4-8H2,1-2H3.
What are the key properties of 1-(3-methylbut-2-enyl)-N-(2,4,5-trichlorophenyl)piperidin-4-amine?
1-(3-methylbut-2-enyl)-N-(2,4,5-trichlorophenyl)piperidin-4-amine has a molecular weight of 347.72 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbut-2-enyl)-N-(2,4,5-trichlorophenyl)piperidin-4-amine is sourced from PubChem (CID 43759083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).