2-(5-chloro-2-methoxyphenyl)-3,4,5,6-tetrahydro-2H-azepine

C13H16ClNO — CID 151897745

IUPAC2-(5-chloro-2-methoxyphenyl)-3,4,5,6-tetrahydro-2H-azepine
SMILESCOc1ccc(Cl)cc1C1CCCCC=N1
InChIInChI=1S/C13H16ClNO/c1-16-13-7-6-10(14)9-11(13)12-5-3-2-4-8-15-12/h6-9,12H,2-5H2,1H3
InChIKeySSCINRWRSXKIFD-UHFFFAOYSA-N
MW237.73 g/mol
LogP4.03
Rot. Bonds2

About 2-(5-chloro-2-methoxyphenyl)-3,4,5,6-tetrahydro-2H-azepine

2-(5-chloro-2-methoxyphenyl)-3,4,5,6-tetrahydro-2H-azepine (PubChem CID 151897745) has the molecular formula C13H16ClNO and a molecular weight of 237.73 g/mol. Its IUPAC name is 2-(5-chloro-2-methoxyphenyl)-3,4,5,6-tetrahydro-2H-azepine.

Molecular Properties

Compound Name2-(5-chloro-2-methoxyphenyl)-3,4,5,6-tetrahydro-2H-azepine
PubChem CID151897745
Molecular FormulaC13H16ClNO
Molecular Weight237.73 g/mol
Exact Mass237.09
IUPAC Name2-(5-chloro-2-methoxyphenyl)-3,4,5,6-tetrahydro-2H-azepine
SMILESCOc1ccc(Cl)cc1C1CCCCC=N1
InChIInChI=1S/C13H16ClNO/c1-16-13-7-6-10(14)9-11(13)12-5-3-2-4-8-15-12/h6-9,12H,2-5H2,1H3
InChIKeySSCINRWRSXKIFD-UHFFFAOYSA-N
XLogP4.03
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.73
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-chloro-2-cyclohexyl-1-methoxybenzene
CID 71228183
2-(5-chloro-2-methoxyphenyl)azepane
CID 4015818
(2S)-2-(5-chloro-2-methoxyphenyl)pyrrolidin-1-ium
CID 7047874
(2R)-2-(5-chloro-2-methoxyphenyl)azetidine
CID 130700995
3-(5-chloro-2-methoxyphenyl)cycloheptan-1-one
CID 64504327
2-(5-chloro-2-methoxyphenyl)oxirane
CID 82075180
(3S)-3-(5-chloro-2-methoxyphenyl)piperidine
CID 94259889
1-[2-(5-chloro-2-methoxyphenyl)cyclobutyl]-N-methylmethanamine
CID 81016874
4-amino-5-(5-chloro-2-methoxyphenyl)-1-cyclopentylpyrrolidin-2-one
CID 82193162
4-chloro-2-cyclobutyloxy-1-cyclopentyloxybenzene
CID 90887277
2-(5-chloro-2-methoxyphenyl)-4-methylazetidine
CID 116821949
3-(5-chloro-2-methoxyphenyl)-N-ethylcyclopentan-1-amine
CID 64506168

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methoxyphenyl)-3,4,5,6-tetrahydro-2H-azepine?
The IUPAC name of 2-(5-chloro-2-methoxyphenyl)-3,4,5,6-tetrahydro-2H-azepine (CID 151897745) is 2-(5-chloro-2-methoxyphenyl)-3,4,5,6-tetrahydro-2H-azepine.
What is the SMILES notation for 2-(5-chloro-2-methoxyphenyl)-3,4,5,6-tetrahydro-2H-azepine?
The canonical SMILES for 2-(5-chloro-2-methoxyphenyl)-3,4,5,6-tetrahydro-2H-azepine is COc1ccc(Cl)cc1C1CCCCC=N1.
What is the InChIKey of 2-(5-chloro-2-methoxyphenyl)-3,4,5,6-tetrahydro-2H-azepine?
The InChIKey is SSCINRWRSXKIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO/c1-16-13-7-6-10(14)9-11(13)12-5-3-2-4-8-15-12/h6-9,12H,2-5H2,1H3.
What are the key properties of 2-(5-chloro-2-methoxyphenyl)-3,4,5,6-tetrahydro-2H-azepine?
2-(5-chloro-2-methoxyphenyl)-3,4,5,6-tetrahydro-2H-azepine has a molecular weight of 237.73 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methoxyphenyl)-3,4,5,6-tetrahydro-2H-azepine is sourced from PubChem (CID 151897745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).