(2R)-2-(3-chloro-4,5-dimethoxyphenyl)azepane

C14H20ClNO2 — CID 7144642

IUPAC(2R)-2-(3-chloro-4,5-dimethoxyphenyl)azepane
SMILESCOc1cc([C@H]2CCCCCN2)cc(Cl)c1OC
InChIInChI=1S/C14H20ClNO2/c1-17-13-9-10(8-11(15)14(13)18-2)12-6-4-3-5-7-16-12/h8-9,12,16H,3-7H2,1-2H3/t12-/m1/s1
InChIKeyLSKIDPJVZPRYAP-GFCCVEGCSA-N
MW269.77 g/mol
LogP3.56
Rot. Bonds3

About (2R)-2-(3-chloro-4,5-dimethoxyphenyl)azepane

(2R)-2-(3-chloro-4,5-dimethoxyphenyl)azepane (PubChem CID 7144642) has the molecular formula C14H20ClNO2 and a molecular weight of 269.77 g/mol. Its IUPAC name is (2R)-2-(3-chloro-4,5-dimethoxyphenyl)azepane.

Molecular Properties

Compound Name(2R)-2-(3-chloro-4,5-dimethoxyphenyl)azepane
PubChem CID7144642
Molecular FormulaC14H20ClNO2
Molecular Weight269.77 g/mol
Exact Mass269.12
IUPAC Name(2R)-2-(3-chloro-4,5-dimethoxyphenyl)azepane
SMILESCOc1cc([C@H]2CCCCCN2)cc(Cl)c1OC
InChIInChI=1S/C14H20ClNO2/c1-17-13-9-10(8-11(15)14(13)18-2)12-6-4-3-5-7-16-12/h8-9,12,16H,3-7H2,1-2H3/t12-/m1/s1
InChIKeyLSKIDPJVZPRYAP-GFCCVEGCSA-N
XLogP3.56
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.77
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-chloro-4-(cyclopropylmethoxy)-5-methoxyphenyl]pyrrolidine
CID 117452488
2-chloro-6-methoxy-4-[(2S)-pyrrolidin-2-yl]phenol
CID 66519193
2,3-dimethoxy-5-piperidin-2-ylbenzonitrile
CID 117368230
2-chloro-6-methoxy-4-[(2R)-pyrrolidin-2-yl]phenol;hydrochloride
CID 171196156
(2S)-2-(4-methoxy-3,5-dimethylphenyl)piperidine;hydrochloride
CID 171195127
2-(3,5-dichloro-2-methoxyphenyl)piperidine
CID 82301361
(2S)-2-(3,4-dimethoxyphenyl)piperidine;hydrochloride
CID 171194815
CID 176965942
CID 176965942
3-chloro-4,5-dimethoxy-2-piperidin-2-ylphenol
CID 117432185
2-(2,5-dichloro-4-methoxyphenyl)piperidine
CID 82301366
(2S)-2-(3-chloro-5-methoxyphenyl)piperidine
CID 131500091
2-(5-chloro-2,3-difluoro-4-methoxyphenyl)piperidine
CID 117409054

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-chloro-4,5-dimethoxyphenyl)azepane?
The IUPAC name of (2R)-2-(3-chloro-4,5-dimethoxyphenyl)azepane (CID 7144642) is (2R)-2-(3-chloro-4,5-dimethoxyphenyl)azepane.
What is the SMILES notation for (2R)-2-(3-chloro-4,5-dimethoxyphenyl)azepane?
The canonical SMILES for (2R)-2-(3-chloro-4,5-dimethoxyphenyl)azepane is COc1cc([C@H]2CCCCCN2)cc(Cl)c1OC.
What is the InChIKey of (2R)-2-(3-chloro-4,5-dimethoxyphenyl)azepane?
The InChIKey is LSKIDPJVZPRYAP-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H20ClNO2/c1-17-13-9-10(8-11(15)14(13)18-2)12-6-4-3-5-7-16-12/h8-9,12,16H,3-7H2,1-2H3/t12-/m1/s1.
What are the key properties of (2R)-2-(3-chloro-4,5-dimethoxyphenyl)azepane?
(2R)-2-(3-chloro-4,5-dimethoxyphenyl)azepane has a molecular weight of 269.77 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-chloro-4,5-dimethoxyphenyl)azepane is sourced from PubChem (CID 7144642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).