N-(5-methyl-1λ3-iodacyclohexa-2,4,6-trien-2-yl)piperidin-4-amine

C11H17IN2 — CID 88673444

IUPACN-(5-methyl-1λ3-iodacyclohexa-2,4,6-trien-2-yl)piperidin-4-amine
SMILESCC1=CC=C(NC2CCNCC2)I=C1
InChIInChI=1S/C11H17IN2/c1-9-2-3-11(12-8-9)14-10-4-6-13-7-5-10/h2-3,8,10,13-14H,4-7H2,1H3
InChIKeyTYQYWMLNCDARFK-UHFFFAOYSA-N
MW304.18 g/mol
LogP1.90
Rot. Bonds2

About N-(5-methyl-1λ3-iodacyclohexa-2,4,6-trien-2-yl)piperidin-4-amine

N-(5-methyl-1λ3-iodacyclohexa-2,4,6-trien-2-yl)piperidin-4-amine (PubChem CID 88673444) has the molecular formula C11H17IN2 and a molecular weight of 304.18 g/mol. Its IUPAC name is N-(5-methyl-1λ3-iodacyclohexa-2,4,6-trien-2-yl)piperidin-4-amine.

Molecular Properties

Compound NameN-(5-methyl-1λ3-iodacyclohexa-2,4,6-trien-2-yl)piperidin-4-amine
PubChem CID88673444
Molecular FormulaC11H17IN2
Molecular Weight304.18 g/mol
Exact Mass304.04
IUPAC NameN-(5-methyl-1λ3-iodacyclohexa-2,4,6-trien-2-yl)piperidin-4-amine
SMILESCC1=CC=C(NC2CCNCC2)I=C1
InChIInChI=1S/C11H17IN2/c1-9-2-3-11(12-8-9)14-10-4-6-13-7-5-10/h2-3,8,10,13-14H,4-7H2,1H3
InChIKeyTYQYWMLNCDARFK-UHFFFAOYSA-N
XLogP1.90
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.18
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-1λ3-iodacyclohexa-2,4,6-trien-2-yl)piperidin-4-amine?
The IUPAC name of N-(5-methyl-1λ3-iodacyclohexa-2,4,6-trien-2-yl)piperidin-4-amine (CID 88673444) is N-(5-methyl-1λ3-iodacyclohexa-2,4,6-trien-2-yl)piperidin-4-amine.
What is the SMILES notation for N-(5-methyl-1λ3-iodacyclohexa-2,4,6-trien-2-yl)piperidin-4-amine?
The canonical SMILES for N-(5-methyl-1λ3-iodacyclohexa-2,4,6-trien-2-yl)piperidin-4-amine is CC1=CC=C(NC2CCNCC2)I=C1.
What is the InChIKey of N-(5-methyl-1λ3-iodacyclohexa-2,4,6-trien-2-yl)piperidin-4-amine?
The InChIKey is TYQYWMLNCDARFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17IN2/c1-9-2-3-11(12-8-9)14-10-4-6-13-7-5-10/h2-3,8,10,13-14H,4-7H2,1H3.
What are the key properties of N-(5-methyl-1λ3-iodacyclohexa-2,4,6-trien-2-yl)piperidin-4-amine?
N-(5-methyl-1λ3-iodacyclohexa-2,4,6-trien-2-yl)piperidin-4-amine has a molecular weight of 304.18 g/mol, XLogP of 1.90, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-1λ3-iodacyclohexa-2,4,6-trien-2-yl)piperidin-4-amine is sourced from PubChem (CID 88673444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).