5-iodo-8-methoxy-5-methyl-1,2,3,4-tetrahydro-3-benzazepine

C12H16INO — CID 67206648

IUPAC5-iodo-8-methoxy-5-methyl-1,2,3,4-tetrahydro-3-benzazepine
SMILESCOc1ccc2c(c1)CCNCC2(C)I
InChIInChI=1S/C12H16INO/c1-12(13)8-14-6-5-9-7-10(15-2)3-4-11(9)12/h3-4,7,14H,5-6,8H2,1-2H3
InChIKeyRKKQQFZJRNBHPK-UHFFFAOYSA-N
MW317.17 g/mol
LogP2.49
Rot. Bonds1

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

5-iodo-8-methoxy-5-methyl-1,2,3,4-tetrahydro-3-benzazepine (PubChem CID 67206648) has the molecular formula C12H16INO and a molecular weight of 317.17 g/mol. Its IUPAC name is 5-iodo-8-methoxy-5-methyl-1,2,3,4-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name5-iodo-8-methoxy-5-methyl-1,2,3,4-tetrahydro-3-benzazepine
PubChem CID67206648
Molecular FormulaC12H16INO
Molecular Weight317.17 g/mol
Exact Mass317.03
IUPAC Name5-iodo-8-methoxy-5-methyl-1,2,3,4-tetrahydro-3-benzazepine
SMILESCOc1ccc2c(c1)CCNCC2(C)I
InChIInChI=1S/C12H16INO/c1-12(13)8-14-6-5-9-7-10(15-2)3-4-11(9)12/h3-4,7,14H,5-6,8H2,1-2H3
InChIKeyRKKQQFZJRNBHPK-UHFFFAOYSA-N
XLogP2.49
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.17
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4S)-7-methoxyspiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]
CID 92849621
1,1-dideuterio-6-methoxy-3,4-dihydro-2H-isoquinoline
CID 134564811
6-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]
CID 82277020
6-methoxy-3,3-dimethyl-1,2-dihydroindene
CID 22152285
8-methoxy-5,5-dimethyl-2,3-dihydro-1H-3-benzazepin-4-one
CID 168876558
3-fluoro-6-methoxy-3-methyl-1,2-dihydroindene
CID 84718386
ethane;7-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 143868283
6-methoxy-1-methyl-1-thiophen-2-yl-3,4-dihydro-2H-isoquinoline
CID 10658967
6-methoxyspiro[2,4-dihydro-1H-naphthalene-3,3'-azetidine]
CID 84620045
6-methoxyspiro[3,4-dihydrochromene-2,3'-pyrrolidine];hydrochloride
CID 121207060
6-[(2,4-dimethoxyphenyl)methyl]-6-methyl-1,4-diazepane
CID 82486393
7-methoxy-4-methyl-4-phenyl-2,3-dihydro-1H-naphthalene
CID 102291297

Frequently Asked Questions

What is the IUPAC name of 5-iodo-8-methoxy-5-methyl-1,2,3,4-tetrahydro-3-benzazepine?
The IUPAC name of 5-iodo-8-methoxy-5-methyl-1,2,3,4-tetrahydro-3-benzazepine (CID 67206648) is 5-iodo-8-methoxy-5-methyl-1,2,3,4-tetrahydro-3-benzazepine.
What is the SMILES notation for 5-iodo-8-methoxy-5-methyl-1,2,3,4-tetrahydro-3-benzazepine?
The canonical SMILES for 5-iodo-8-methoxy-5-methyl-1,2,3,4-tetrahydro-3-benzazepine is COc1ccc2c(c1)CCNCC2(C)I.
What is the InChIKey of 5-iodo-8-methoxy-5-methyl-1,2,3,4-tetrahydro-3-benzazepine?
The InChIKey is RKKQQFZJRNBHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16INO/c1-12(13)8-14-6-5-9-7-10(15-2)3-4-11(9)12/h3-4,7,14H,5-6,8H2,1-2H3.
What are the key properties of 5-iodo-8-methoxy-5-methyl-1,2,3,4-tetrahydro-3-benzazepine?
5-iodo-8-methoxy-5-methyl-1,2,3,4-tetrahydro-3-benzazepine has a molecular weight of 317.17 g/mol, XLogP of 2.49, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-8-methoxy-5-methyl-1,2,3,4-tetrahydro-3-benzazepine is sourced from PubChem (CID 67206648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).