3-(3,5-dimethylphenoxy)azepane

C14H21NO — CID 82019169

IUPAC3-(3,5-dimethylphenoxy)azepane
SMILESCc1cc(C)cc(OC2CCCCNC2)c1
InChIInChI=1S/C14H21NO/c1-11-7-12(2)9-14(8-11)16-13-5-3-4-6-15-10-13/h7-9,13,15H,3-6,10H2,1-2H3
InChIKeyAXCJFXIPHCFXGQ-UHFFFAOYSA-N
MW219.33 g/mol
LogP2.82
Rot. Bonds2

About 3-(3,5-dimethylphenoxy)azepane

3-(3,5-dimethylphenoxy)azepane (PubChem CID 82019169) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is 3-(3,5-dimethylphenoxy)azepane.

Molecular Properties

Compound Name3-(3,5-dimethylphenoxy)azepane
PubChem CID82019169
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC Name3-(3,5-dimethylphenoxy)azepane
SMILESCc1cc(C)cc(OC2CCCCNC2)c1
InChIInChI=1S/C14H21NO/c1-11-7-12(2)9-14(8-11)16-13-5-3-4-6-15-10-13/h7-9,13,15H,3-6,10H2,1-2H3
InChIKeyAXCJFXIPHCFXGQ-UHFFFAOYSA-N
XLogP2.82
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-(3,5-dimethylphenoxy)pyrrolidine
CID 26192104
3-(3,5-dimethylphenoxy)pyrrolidine;hydrochloride
CID 46735722
3-(3,4,5-trimethylphenoxy)piperidine
CID 91468136
3-(3-methyl-5-nitrophenoxy)piperidine
CID 112649701
(3R)-3-(3,5-difluorophenoxy)piperidine
CID 94586724
4-(3,5-dimethylphenoxy)piperidine
CID 20735339
(3R)-3-(3,4-dimethylphenoxy)piperidine
CID 26191417
3-(3-methylphenoxy)pyrrolidine
CID 18337170
(3R)-3-(3-methylphenoxy)pyrrolidine
CID 24795651
3-(3-methyl-5-nitrophenoxy)pyrrolidine
CID 112649692
1-bromo-3-cyclopentyloxy-5-methylbenzene
CID 82184335
(3R)-3-phenoxypiperidine
CID 42553363

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylphenoxy)azepane?
The IUPAC name of 3-(3,5-dimethylphenoxy)azepane (CID 82019169) is 3-(3,5-dimethylphenoxy)azepane.
What is the SMILES notation for 3-(3,5-dimethylphenoxy)azepane?
The canonical SMILES for 3-(3,5-dimethylphenoxy)azepane is Cc1cc(C)cc(OC2CCCCNC2)c1.
What is the InChIKey of 3-(3,5-dimethylphenoxy)azepane?
The InChIKey is AXCJFXIPHCFXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO/c1-11-7-12(2)9-14(8-11)16-13-5-3-4-6-15-10-13/h7-9,13,15H,3-6,10H2,1-2H3.
What are the key properties of 3-(3,5-dimethylphenoxy)azepane?
3-(3,5-dimethylphenoxy)azepane has a molecular weight of 219.33 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylphenoxy)azepane is sourced from PubChem (CID 82019169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).