4-(3,5-dichloro-2-methoxyphenyl)-2,3,6,7-tetrahydro-1H-azepine

C13H15Cl2NO — CID 95474833

IUPAC4-(3,5-dichloro-2-methoxyphenyl)-2,3,6,7-tetrahydro-1H-azepine
SMILESCOc1c(Cl)cc(Cl)cc1C1=CCCNCC1
InChIInChI=1S/C13H15Cl2NO/c1-17-13-11(7-10(14)8-12(13)15)9-3-2-5-16-6-4-9/h3,7-8,16H,2,4-6H2,1H3
InChIKeyAKTQBKHBSNKWBM-UHFFFAOYSA-N
MW272.17 g/mol
LogP3.77
Rot. Bonds2

About 4-(3,5-dichloro-2-methoxyphenyl)-2,3,6,7-tetrahydro-1H-azepine

4-(3,5-dichloro-2-methoxyphenyl)-2,3,6,7-tetrahydro-1H-azepine (PubChem CID 95474833) has the molecular formula C13H15Cl2NO and a molecular weight of 272.17 g/mol. Its IUPAC name is 4-(3,5-dichloro-2-methoxyphenyl)-2,3,6,7-tetrahydro-1H-azepine.

Molecular Properties

Compound Name4-(3,5-dichloro-2-methoxyphenyl)-2,3,6,7-tetrahydro-1H-azepine
PubChem CID95474833
Molecular FormulaC13H15Cl2NO
Molecular Weight272.17 g/mol
Exact Mass271.05
IUPAC Name4-(3,5-dichloro-2-methoxyphenyl)-2,3,6,7-tetrahydro-1H-azepine
SMILESCOc1c(Cl)cc(Cl)cc1C1=CCCNCC1
InChIInChI=1S/C13H15Cl2NO/c1-17-13-11(7-10(14)8-12(13)15)9-3-2-5-16-6-4-9/h3,7-8,16H,2,4-6H2,1H3
InChIKeyAKTQBKHBSNKWBM-UHFFFAOYSA-N
XLogP3.77
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.17
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2,4-dimethoxy-3-methylphenyl)-2,3,6,7-tetrahydro-1H-azepine
CID 82295907
4-(5-chloro-4-ethoxy-2-methylphenyl)-2,3,6,7-tetrahydro-1H-azepine
CID 82304319
2,3,4-tribromo-5-(3,5-dichloro-2-methoxyphenyl)-1H-pyrrole
CID 14431154
azetidin-3-yl-(3,5-dichloro-2-methoxyphenyl)methanone
CID 116916761
3,5-dichloro-2-methoxyaniline
CID 11217747
5-(3,5-dichloro-2-methoxyphenoxy)-2-methylazepane;hydrochloride
CID 23318310
5-bromo-4-(3,5-dichloro-2-methoxyphenyl)-2-methyl-1H-imidazole
CID 84610428
1,5-dichloro-3-(2-chloroethyl)-2-methoxybenzene
CID 82477195
1-[[5-(3,5-dichloro-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]piperidine
CID 22403022
2-(3,5-dichloro-2-methoxyphenyl)-2-oxoacetic acid
CID 82296770
1,5-dichloro-3-ethyl-2-methoxybenzene
CID 71215672
methane;1,2,3,4,5-pentafluoro-6-methoxybenzene;1,3,5-trichloro-2-methoxybenzene
CID 157172540

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dichloro-2-methoxyphenyl)-2,3,6,7-tetrahydro-1H-azepine?
The IUPAC name of 4-(3,5-dichloro-2-methoxyphenyl)-2,3,6,7-tetrahydro-1H-azepine (CID 95474833) is 4-(3,5-dichloro-2-methoxyphenyl)-2,3,6,7-tetrahydro-1H-azepine.
What is the SMILES notation for 4-(3,5-dichloro-2-methoxyphenyl)-2,3,6,7-tetrahydro-1H-azepine?
The canonical SMILES for 4-(3,5-dichloro-2-methoxyphenyl)-2,3,6,7-tetrahydro-1H-azepine is COc1c(Cl)cc(Cl)cc1C1=CCCNCC1.
What is the InChIKey of 4-(3,5-dichloro-2-methoxyphenyl)-2,3,6,7-tetrahydro-1H-azepine?
The InChIKey is AKTQBKHBSNKWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2NO/c1-17-13-11(7-10(14)8-12(13)15)9-3-2-5-16-6-4-9/h3,7-8,16H,2,4-6H2,1H3.
What are the key properties of 4-(3,5-dichloro-2-methoxyphenyl)-2,3,6,7-tetrahydro-1H-azepine?
4-(3,5-dichloro-2-methoxyphenyl)-2,3,6,7-tetrahydro-1H-azepine has a molecular weight of 272.17 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dichloro-2-methoxyphenyl)-2,3,6,7-tetrahydro-1H-azepine is sourced from PubChem (CID 95474833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).