5-iodo-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)aniline

C14H20IN3 — CID 79175056

IUPAC5-iodo-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)aniline
SMILESCN1C2CCC1CN(c1ccc(I)cc1N)CC2
InChIInChI=1S/C14H20IN3/c1-17-11-3-4-12(17)9-18(7-6-11)14-5-2-10(15)8-13(14)16/h2,5,8,11-12H,3-4,6-7,9,16H2,1H3
InChIKeyILELZELFIVURJV-UHFFFAOYSA-N
MW357.24 g/mol
LogP2.55
Rot. Bonds1

About 5-iodo-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)aniline

5-iodo-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)aniline (PubChem CID 79175056) has the molecular formula C14H20IN3 and a molecular weight of 357.24 g/mol. Its IUPAC name is 5-iodo-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)aniline.

Molecular Properties

Compound Name5-iodo-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)aniline
PubChem CID79175056
Molecular FormulaC14H20IN3
Molecular Weight357.24 g/mol
Exact Mass357.07
IUPAC Name5-iodo-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)aniline
SMILESCN1C2CCC1CN(c1ccc(I)cc1N)CC2
InChIInChI=1S/C14H20IN3/c1-17-11-3-4-12(17)9-18(7-6-11)14-5-2-10(15)8-13(14)16/h2,5,8,11-12H,3-4,6-7,9,16H2,1H3
InChIKeyILELZELFIVURJV-UHFFFAOYSA-N
XLogP2.55
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.24
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)aniline?
The IUPAC name of 5-iodo-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)aniline (CID 79175056) is 5-iodo-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)aniline.
What is the SMILES notation for 5-iodo-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)aniline?
The canonical SMILES for 5-iodo-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)aniline is CN1C2CCC1CN(c1ccc(I)cc1N)CC2.
What is the InChIKey of 5-iodo-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)aniline?
The InChIKey is ILELZELFIVURJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20IN3/c1-17-11-3-4-12(17)9-18(7-6-11)14-5-2-10(15)8-13(14)16/h2,5,8,11-12H,3-4,6-7,9,16H2,1H3.
What are the key properties of 5-iodo-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)aniline?
5-iodo-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)aniline has a molecular weight of 357.24 g/mol, XLogP of 2.55, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)aniline is sourced from PubChem (CID 79175056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).