(3R)-3-(4-methoxyphenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine

C17H19NO2 — CID 124637397

IUPAC(3R)-3-(4-methoxyphenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine
SMILESCOc1ccc(O[C@@H]2CCc3ccccc3NC2)cc1
InChIInChI=1S/C17H19NO2/c1-19-14-8-10-15(11-9-14)20-16-7-6-13-4-2-3-5-17(13)18-12-16/h2-5,8-11,16,18H,6-7,12H2,1H3/t16-/m1/s1
InChIKeyJRBQESOBEVBGOP-MRXNPFEDSA-N
MW269.34 g/mol
LogP3.50
Rot. Bonds3

About (3R)-3-(4-methoxyphenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine

(3R)-3-(4-methoxyphenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine (PubChem CID 124637397) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is (3R)-3-(4-methoxyphenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine.

Molecular Properties

Compound Name(3R)-3-(4-methoxyphenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine
PubChem CID124637397
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Name(3R)-3-(4-methoxyphenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine
SMILESCOc1ccc(O[C@@H]2CCc3ccccc3NC2)cc1
InChIInChI=1S/C17H19NO2/c1-19-14-8-10-15(11-9-14)20-16-7-6-13-4-2-3-5-17(13)18-12-16/h2-5,8-11,16,18H,6-7,12H2,1H3/t16-/m1/s1
InChIKeyJRBQESOBEVBGOP-MRXNPFEDSA-N
XLogP3.50
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-methylphenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 103314319
3-(4-fluoro-3-methylphenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 103314398
3-(3-bromo-4-fluorophenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 103314408
3-(3-fluorophenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 103314313
3-(3-ethylphenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 103314321
3-(3-chloro-4-fluorophenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 103314344
3-(3-ethoxyphenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 103314356
3-(2-chlorophenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 103314300
3-(1-propylpyrazol-4-yl)oxy-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 103314416
3-(2,2-difluoroethoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 103314400
3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 103314422
3-(3-methylbut-3-enoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 103314419

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-methoxyphenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine?
The IUPAC name of (3R)-3-(4-methoxyphenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine (CID 124637397) is (3R)-3-(4-methoxyphenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine.
What is the SMILES notation for (3R)-3-(4-methoxyphenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine?
The canonical SMILES for (3R)-3-(4-methoxyphenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine is COc1ccc(O[C@@H]2CCc3ccccc3NC2)cc1.
What is the InChIKey of (3R)-3-(4-methoxyphenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine?
The InChIKey is JRBQESOBEVBGOP-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H19NO2/c1-19-14-8-10-15(11-9-14)20-16-7-6-13-4-2-3-5-17(13)18-12-16/h2-5,8-11,16,18H,6-7,12H2,1H3/t16-/m1/s1.
What are the key properties of (3R)-3-(4-methoxyphenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine?
(3R)-3-(4-methoxyphenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine has a molecular weight of 269.34 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-methoxyphenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine is sourced from PubChem (CID 124637397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).