1-(2-iodophenyl)-3,3-dimethyl-1,4-diazepane

C13H19IN2 — CID 64945365

IUPAC1-(2-iodophenyl)-3,3-dimethyl-1,4-diazepane
SMILESCC1(C)CN(c2ccccc2I)CCCN1
InChIInChI=1S/C13H19IN2/c1-13(2)10-16(9-5-8-15-13)12-7-4-3-6-11(12)14/h3-4,6-7,15H,5,8-10H2,1-2H3
InChIKeyFSUUCKDKCVSKAY-UHFFFAOYSA-N
MW330.21 g/mol
LogP2.87
Rot. Bonds1

About 1-(2-iodophenyl)-3,3-dimethyl-1,4-diazepane

1-(2-iodophenyl)-3,3-dimethyl-1,4-diazepane (PubChem CID 64945365) has the molecular formula C13H19IN2 and a molecular weight of 330.21 g/mol. Its IUPAC name is 1-(2-iodophenyl)-3,3-dimethyl-1,4-diazepane.

Molecular Properties

Compound Name1-(2-iodophenyl)-3,3-dimethyl-1,4-diazepane
PubChem CID64945365
Molecular FormulaC13H19IN2
Molecular Weight330.21 g/mol
Exact Mass330.06
IUPAC Name1-(2-iodophenyl)-3,3-dimethyl-1,4-diazepane
SMILESCC1(C)CN(c2ccccc2I)CCCN1
InChIInChI=1S/C13H19IN2/c1-13(2)10-16(9-5-8-15-13)12-7-4-3-6-11(12)14/h3-4,6-7,15H,5,8-10H2,1-2H3
InChIKeyFSUUCKDKCVSKAY-UHFFFAOYSA-N
XLogP2.87
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.21
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-iodophenyl)-3,3-dimethyl-1,4-diazepane?
The IUPAC name of 1-(2-iodophenyl)-3,3-dimethyl-1,4-diazepane (CID 64945365) is 1-(2-iodophenyl)-3,3-dimethyl-1,4-diazepane.
What is the SMILES notation for 1-(2-iodophenyl)-3,3-dimethyl-1,4-diazepane?
The canonical SMILES for 1-(2-iodophenyl)-3,3-dimethyl-1,4-diazepane is CC1(C)CN(c2ccccc2I)CCCN1.
What is the InChIKey of 1-(2-iodophenyl)-3,3-dimethyl-1,4-diazepane?
The InChIKey is FSUUCKDKCVSKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19IN2/c1-13(2)10-16(9-5-8-15-13)12-7-4-3-6-11(12)14/h3-4,6-7,15H,5,8-10H2,1-2H3.
What are the key properties of 1-(2-iodophenyl)-3,3-dimethyl-1,4-diazepane?
1-(2-iodophenyl)-3,3-dimethyl-1,4-diazepane has a molecular weight of 330.21 g/mol, XLogP of 2.87, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-iodophenyl)-3,3-dimethyl-1,4-diazepane is sourced from PubChem (CID 64945365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).