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

C18H21NO — CID 103314321

IUPAC3-(3-ethylphenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine
SMILESCCc1cccc(OC2CCc3ccccc3NC2)c1
InChIInChI=1S/C18H21NO/c1-2-14-6-5-8-16(12-14)20-17-11-10-15-7-3-4-9-18(15)19-13-17/h3-9,12,17,19H,2,10-11,13H2,1H3
InChIKeyAFHUIJVFEMCOEU-UHFFFAOYSA-N
MW267.37 g/mol
LogP4.05
Rot. Bonds3

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

3-(3-ethylphenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine (PubChem CID 103314321) has the molecular formula C18H21NO and a molecular weight of 267.37 g/mol. Its IUPAC name is 3-(3-ethylphenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine.

Molecular Properties

Compound Name3-(3-ethylphenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine
PubChem CID103314321
Molecular FormulaC18H21NO
Molecular Weight267.37 g/mol
Exact Mass267.16
IUPAC Name3-(3-ethylphenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine
SMILESCCc1cccc(OC2CCc3ccccc3NC2)c1
InChIInChI=1S/C18H21NO/c1-2-14-6-5-8-16(12-14)20-17-11-10-15-7-3-4-9-18(15)19-13-17/h3-9,12,17,19H,2,10-11,13H2,1H3
InChIKeyAFHUIJVFEMCOEU-UHFFFAOYSA-N
XLogP4.05
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-ethylphenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine?
The IUPAC name of 3-(3-ethylphenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine (CID 103314321) is 3-(3-ethylphenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine.
What is the SMILES notation for 3-(3-ethylphenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine?
The canonical SMILES for 3-(3-ethylphenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine is CCc1cccc(OC2CCc3ccccc3NC2)c1.
What is the InChIKey of 3-(3-ethylphenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine?
The InChIKey is AFHUIJVFEMCOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO/c1-2-14-6-5-8-16(12-14)20-17-11-10-15-7-3-4-9-18(15)19-13-17/h3-9,12,17,19H,2,10-11,13H2,1H3.
What are the key properties of 3-(3-ethylphenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine?
3-(3-ethylphenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine has a molecular weight of 267.37 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethylphenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine is sourced from PubChem (CID 103314321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).