(4S)-4-(4-methoxyphenyl)azepane

C13H19NO — CID 95439149

IUPAC(4S)-4-(4-methoxyphenyl)azepane
SMILESCOc1ccc([C@H]2CCCNCC2)cc1
InChIInChI=1S/C13H19NO/c1-15-13-6-4-12(5-7-13)11-3-2-9-14-10-8-11/h4-7,11,14H,2-3,8-10H2,1H3/t11-/m0/s1
InChIKeyILMVYQYUDRXISZ-NSHDSACASA-N
MW205.30 g/mol
LogP2.55
Rot. Bonds2

About (4S)-4-(4-methoxyphenyl)azepane

(4S)-4-(4-methoxyphenyl)azepane (PubChem CID 95439149) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is (4S)-4-(4-methoxyphenyl)azepane.

Molecular Properties

Compound Name(4S)-4-(4-methoxyphenyl)azepane
PubChem CID95439149
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name(4S)-4-(4-methoxyphenyl)azepane
SMILESCOc1ccc([C@H]2CCCNCC2)cc1
InChIInChI=1S/C13H19NO/c1-15-13-6-4-12(5-7-13)11-3-2-9-14-10-8-11/h4-7,11,14H,2-3,8-10H2,1H3/t11-/m0/s1
InChIKeyILMVYQYUDRXISZ-NSHDSACASA-N
XLogP2.55
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-methoxyphenyl)piperidine
CID 12937920
4-(4-cyclohexylphenyl)azepane
CID 82300190
bromomethane;1-cyclopentyl-4-methoxybenzene
CID 160663013
(4R)-4-(4-fluorophenyl)azepane;5-methoxy-1,3-benzodioxole
CID 143402043
4-(4-methoxy-2-methylphenyl)azepane
CID 83261173
4-(5-methoxy-3-pyridinyl)azepane
CID 83261496
trimethyl-(4-piperidin-4-ylphenoxy)silane
CID 167737433
4-(4-ethoxyphenyl)piperidine
CID 21495191
1-cyclohexyl-4-(4-methoxyphenyl)benzene;ethene
CID 144983864
4-(4-methoxy-3-propan-2-ylphenyl)azepane
CID 82296013
4-(4-isocyanophenyl)azepane
CID 123904335
2-cyclopentyl-6-methoxynaphthalene
CID 67100251

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-methoxyphenyl)azepane?
The IUPAC name of (4S)-4-(4-methoxyphenyl)azepane (CID 95439149) is (4S)-4-(4-methoxyphenyl)azepane.
What is the SMILES notation for (4S)-4-(4-methoxyphenyl)azepane?
The canonical SMILES for (4S)-4-(4-methoxyphenyl)azepane is COc1ccc([C@H]2CCCNCC2)cc1.
What is the InChIKey of (4S)-4-(4-methoxyphenyl)azepane?
The InChIKey is ILMVYQYUDRXISZ-NSHDSACASA-N. The full InChI is InChI=1S/C13H19NO/c1-15-13-6-4-12(5-7-13)11-3-2-9-14-10-8-11/h4-7,11,14H,2-3,8-10H2,1H3/t11-/m0/s1.
What are the key properties of (4S)-4-(4-methoxyphenyl)azepane?
(4S)-4-(4-methoxyphenyl)azepane has a molecular weight of 205.30 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-methoxyphenyl)azepane is sourced from PubChem (CID 95439149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).