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

C12H16IN — CID 130758404

IUPAC8-iodo-5,5-dimethyl-1,2,3,4-tetrahydro-2-benzazepine
SMILESCC1(C)CCNCc2cc(I)ccc21
InChIInChI=1S/C12H16IN/c1-12(2)5-6-14-8-9-7-10(13)3-4-11(9)12/h3-4,7,14H,5-6,8H2,1-2H3
InChIKeyQBSHURHEOWHPEF-UHFFFAOYSA-N
MW301.17 g/mol
LogP3.06
Rot. Bonds

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

8-iodo-5,5-dimethyl-1,2,3,4-tetrahydro-2-benzazepine (PubChem CID 130758404) has the molecular formula C12H16IN and a molecular weight of 301.17 g/mol. Its IUPAC name is 8-iodo-5,5-dimethyl-1,2,3,4-tetrahydro-2-benzazepine.

Molecular Properties

Compound Name8-iodo-5,5-dimethyl-1,2,3,4-tetrahydro-2-benzazepine
PubChem CID130758404
Molecular FormulaC12H16IN
Molecular Weight301.17 g/mol
Exact Mass301.03
IUPAC Name8-iodo-5,5-dimethyl-1,2,3,4-tetrahydro-2-benzazepine
SMILESCC1(C)CCNCc2cc(I)ccc21
InChIInChI=1S/C12H16IN/c1-12(2)5-6-14-8-9-7-10(13)3-4-11(9)12/h3-4,7,14H,5-6,8H2,1-2H3
InChIKeyQBSHURHEOWHPEF-UHFFFAOYSA-N
XLogP3.06
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 ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

7-fluoro-5,5-dimethyl-1,2,3,4-tetrahydro-2-benzazepine
CID 84720142
6-iodo-1,2,3,4-tetrahydroisoquinoline
CID 57364263
8-chloro-5-fluoro-5-methyl-1,2,3,4-tetrahydro-2-benzazepine
CID 84723595
9-bromo-5,5-dimethyl-1,2,3,4-tetrahydro-2-benzazepine
CID 84729232
6-iodo-3-methyl-3-phenyl-1,2-dihydroindene
CID 139551020
4,4-dimethyl-7-methylsulfanyl-2,3-dihydro-1H-isoquinoline
CID 138530647
5-iodospiro[3H-1-benzofuran-2,4'-piperidine]
CID 13318076
7-bromo-4,4-dimethyl-2,3-dihydro-1H-quinoline
CID 10752520
6-methylspiro[1,2-dihydroisoindole-3,4'-piperidine]
CID 84721497
4,4-dimethyl-1,11-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene
CID 86712750
7-iodo-1,1,4,4-tetramethyl-3H-isochromene
CID 143640530
5-(1-methylcyclopropyl)-2,3-dihydro-1H-isoindole
CID 143266017

Frequently Asked Questions

What is the IUPAC name of 8-iodo-5,5-dimethyl-1,2,3,4-tetrahydro-2-benzazepine?
The IUPAC name of 8-iodo-5,5-dimethyl-1,2,3,4-tetrahydro-2-benzazepine (CID 130758404) is 8-iodo-5,5-dimethyl-1,2,3,4-tetrahydro-2-benzazepine.
What is the SMILES notation for 8-iodo-5,5-dimethyl-1,2,3,4-tetrahydro-2-benzazepine?
The canonical SMILES for 8-iodo-5,5-dimethyl-1,2,3,4-tetrahydro-2-benzazepine is CC1(C)CCNCc2cc(I)ccc21.
What is the InChIKey of 8-iodo-5,5-dimethyl-1,2,3,4-tetrahydro-2-benzazepine?
The InChIKey is QBSHURHEOWHPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16IN/c1-12(2)5-6-14-8-9-7-10(13)3-4-11(9)12/h3-4,7,14H,5-6,8H2,1-2H3.
What are the key properties of 8-iodo-5,5-dimethyl-1,2,3,4-tetrahydro-2-benzazepine?
8-iodo-5,5-dimethyl-1,2,3,4-tetrahydro-2-benzazepine has a molecular weight of 301.17 g/mol, XLogP of 3.06, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-iodo-5,5-dimethyl-1,2,3,4-tetrahydro-2-benzazepine is sourced from PubChem (CID 130758404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).