1-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-2-iodobenzene-1,4-diamine

C13H18IN3 — CID 66093346

IUPAC1-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-2-iodobenzene-1,4-diamine
SMILESNc1ccc(NC2CCN3CCCC23)c(I)c1
InChIInChI=1S/C13H18IN3/c14-10-8-9(15)3-4-11(10)16-12-5-7-17-6-1-2-13(12)17/h3-4,8,12-13,16H,1-2,5-7,15H2
InChIKeyIOEMDQIJPBHOLS-UHFFFAOYSA-N
MW343.21 g/mol
LogP2.52
Rot. Bonds2

About 1-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-2-iodobenzene-1,4-diamine

1-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-2-iodobenzene-1,4-diamine (PubChem CID 66093346) has the molecular formula C13H18IN3 and a molecular weight of 343.21 g/mol. Its IUPAC name is 1-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-2-iodobenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-2-iodobenzene-1,4-diamine
PubChem CID66093346
Molecular FormulaC13H18IN3
Molecular Weight343.21 g/mol
Exact Mass343.05
IUPAC Name1-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-2-iodobenzene-1,4-diamine
SMILESNc1ccc(NC2CCN3CCCC23)c(I)c1
InChIInChI=1S/C13H18IN3/c14-10-8-9(15)3-4-11(10)16-12-5-7-17-6-1-2-13(12)17/h3-4,8,12-13,16H,1-2,5-7,15H2
InChIKeyIOEMDQIJPBHOLS-UHFFFAOYSA-N
XLogP2.52
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.21
LogP ≤ 52.52
H-Bond Donors ≤ 52
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 1-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-2-iodobenzene-1,4-diamine?
The IUPAC name of 1-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-2-iodobenzene-1,4-diamine (CID 66093346) is 1-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-2-iodobenzene-1,4-diamine.
What is the SMILES notation for 1-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-2-iodobenzene-1,4-diamine?
The canonical SMILES for 1-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-2-iodobenzene-1,4-diamine is Nc1ccc(NC2CCN3CCCC23)c(I)c1.
What is the InChIKey of 1-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-2-iodobenzene-1,4-diamine?
The InChIKey is IOEMDQIJPBHOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18IN3/c14-10-8-9(15)3-4-11(10)16-12-5-7-17-6-1-2-13(12)17/h3-4,8,12-13,16H,1-2,5-7,15H2.
What are the key properties of 1-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-2-iodobenzene-1,4-diamine?
1-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-2-iodobenzene-1,4-diamine has a molecular weight of 343.21 g/mol, XLogP of 2.52, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-2-iodobenzene-1,4-diamine is sourced from PubChem (CID 66093346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).