7-iodo-5,8-dimethyl-2,3,4,5-tetrahydro-1H-3-benzazepine

C12H16IN — CID 23395444

IUPAC7-iodo-5,8-dimethyl-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESCc1cc2c(cc1I)C(C)CNCC2
InChIInChI=1S/C12H16IN/c1-8-5-10-3-4-14-7-9(2)11(10)6-12(8)13/h5-6,9,14H,3-4,7H2,1-2H3
InChIKeyYZDVAVFQFXNDIM-UHFFFAOYSA-N
MW301.17 g/mol
LogP2.85
Rot. Bonds

About 7-iodo-5,8-dimethyl-2,3,4,5-tetrahydro-1H-3-benzazepine

7-iodo-5,8-dimethyl-2,3,4,5-tetrahydro-1H-3-benzazepine (PubChem CID 23395444) has the molecular formula C12H16IN and a molecular weight of 301.17 g/mol. Its IUPAC name is 7-iodo-5,8-dimethyl-2,3,4,5-tetrahydro-1H-3-benzazepine.

Molecular Properties

Compound Name7-iodo-5,8-dimethyl-2,3,4,5-tetrahydro-1H-3-benzazepine
PubChem CID23395444
Molecular FormulaC12H16IN
Molecular Weight301.17 g/mol
Exact Mass301.03
IUPAC Name7-iodo-5,8-dimethyl-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESCc1cc2c(cc1I)C(C)CNCC2
InChIInChI=1S/C12H16IN/c1-8-5-10-3-4-14-7-9(2)11(10)6-12(8)13/h5-6,9,14H,3-4,7H2,1-2H3
InChIKeyYZDVAVFQFXNDIM-UHFFFAOYSA-N
XLogP2.85
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.17
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-iodo-5,8-dimethyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
The IUPAC name of 7-iodo-5,8-dimethyl-2,3,4,5-tetrahydro-1H-3-benzazepine (CID 23395444) is 7-iodo-5,8-dimethyl-2,3,4,5-tetrahydro-1H-3-benzazepine.
What is the SMILES notation for 7-iodo-5,8-dimethyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
The canonical SMILES for 7-iodo-5,8-dimethyl-2,3,4,5-tetrahydro-1H-3-benzazepine is Cc1cc2c(cc1I)C(C)CNCC2.
What is the InChIKey of 7-iodo-5,8-dimethyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
The InChIKey is YZDVAVFQFXNDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16IN/c1-8-5-10-3-4-14-7-9(2)11(10)6-12(8)13/h5-6,9,14H,3-4,7H2,1-2H3.
What are the key properties of 7-iodo-5,8-dimethyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
7-iodo-5,8-dimethyl-2,3,4,5-tetrahydro-1H-3-benzazepine has a molecular weight of 301.17 g/mol, XLogP of 2.85, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-iodo-5,8-dimethyl-2,3,4,5-tetrahydro-1H-3-benzazepine is sourced from PubChem (CID 23395444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).