7-chloro-8-methoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine

C12H16ClNO — CID 10036629

IUPAC7-chloro-8-methoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESCOc1cc2c(cc1Cl)C(C)CNCC2
InChIInChI=1S/C12H16ClNO/c1-8-7-14-4-3-9-5-12(15-2)11(13)6-10(8)9/h5-6,8,14H,3-4,7H2,1-2H3
InChIKeySJJIKXOJEDKQRJ-UHFFFAOYSA-N
MW225.72 g/mol
LogP2.60
Rot. Bonds1

About 7-chloro-8-methoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine

7-chloro-8-methoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine (PubChem CID 10036629) has the molecular formula C12H16ClNO and a molecular weight of 225.72 g/mol. Its IUPAC name is 7-chloro-8-methoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine.

Molecular Properties

Compound Name7-chloro-8-methoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
PubChem CID10036629
Molecular FormulaC12H16ClNO
Molecular Weight225.72 g/mol
Exact Mass225.09
IUPAC Name7-chloro-8-methoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESCOc1cc2c(cc1Cl)C(C)CNCC2
InChIInChI=1S/C12H16ClNO/c1-8-7-14-4-3-9-5-12(15-2)11(13)6-10(8)9/h5-6,8,14H,3-4,7H2,1-2H3
InChIKeySJJIKXOJEDKQRJ-UHFFFAOYSA-N
XLogP2.60
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.72
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

8-chloro-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-ol
CID 146266
(5S)-7-chloro-8-methoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 24773651
(5R)-7-chloro-8-methoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 24773895
8-methoxy-1-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 24773900
6-chloro-7-methoxy-2,3,4,5-tetrahydro-1H-benzo[d]azepine
CID 44451393
(3aS,4R,8bS)-6-chloro-7-methoxy-4-methyl-1,2,3,3a,4,8b-hexahydroindeno[1,2-c]pyrrole
CID 15984073
7-chloro-8-methoxy-1-methyl-2,3,4,5-tetrahydro-1H-benzo[d]azepine
CID 24773650
(3aS,4R,8bS)-6-chloro-7-ethoxy-4-methyl-1,2,3,3a,4,8b-hexahydroindeno[1,2-c]pyrrole
CID 44414116
(3aS,8bS)-6-chloro-7-methoxy-4-methyl-1,2,3,3a,4,8b-hexahydroindeno[1,2-c]pyrrole
CID 44414219
1-Butyl-6-chloro-7-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 45481839
7-Methoxy-1-methyl-2,3,4,5-tetrahydro-1H-benzo[d]azepine
CID 24773648
2-(4-Chloro-3-methoxyphenyl)ethan-1-amine
CID 10330056

Frequently Asked Questions

What is the IUPAC name of 7-chloro-8-methoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
The IUPAC name of 7-chloro-8-methoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine (CID 10036629) is 7-chloro-8-methoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine.
What is the SMILES notation for 7-chloro-8-methoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
The canonical SMILES for 7-chloro-8-methoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine is COc1cc2c(cc1Cl)C(C)CNCC2.
What is the InChIKey of 7-chloro-8-methoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
The InChIKey is SJJIKXOJEDKQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO/c1-8-7-14-4-3-9-5-12(15-2)11(13)6-10(8)9/h5-6,8,14H,3-4,7H2,1-2H3.
What are the key properties of 7-chloro-8-methoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
7-chloro-8-methoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine has a molecular weight of 225.72 g/mol, XLogP of 2.60, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-8-methoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine is sourced from PubChem (CID 10036629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).