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

C17H19NO — CID 103314319

IUPAC3-(4-methylphenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine
SMILESCc1ccc(OC2CCc3ccccc3NC2)cc1
InChIInChI=1S/C17H19NO/c1-13-6-9-15(10-7-13)19-16-11-8-14-4-2-3-5-17(14)18-12-16/h2-7,9-10,16,18H,8,11-12H2,1H3
InChIKeyNMAPYTXLKCSTMH-UHFFFAOYSA-N
MW253.35 g/mol
LogP3.80
Rot. Bonds2

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

3-(4-methylphenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine (PubChem CID 103314319) has the molecular formula C17H19NO and a molecular weight of 253.35 g/mol. Its IUPAC name is 3-(4-methylphenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine.

Molecular Properties

Compound Name3-(4-methylphenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine
PubChem CID103314319
Molecular FormulaC17H19NO
Molecular Weight253.35 g/mol
Exact Mass253.15
IUPAC Name3-(4-methylphenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine
SMILESCc1ccc(OC2CCc3ccccc3NC2)cc1
InChIInChI=1S/C17H19NO/c1-13-6-9-15(10-7-13)19-16-11-8-14-4-2-3-5-17(14)18-12-16/h2-7,9-10,16,18H,8,11-12H2,1H3
InChIKeyNMAPYTXLKCSTMH-UHFFFAOYSA-N
XLogP3.80
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-(4-methoxyphenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 124637397
3-(4-fluoro-3-methylphenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 103314398
3-(3-fluorophenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 103314313
3-(3-chloro-4-fluorophenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 103314344
3-(3-ethylphenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 103314321
3-(3-bromo-4-fluorophenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 103314408
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-(4-methylphenoxy)pyrrolidine
CID 18337173

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine?
The IUPAC name of 3-(4-methylphenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine (CID 103314319) is 3-(4-methylphenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine.
What is the SMILES notation for 3-(4-methylphenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine?
The canonical SMILES for 3-(4-methylphenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine is Cc1ccc(OC2CCc3ccccc3NC2)cc1.
What is the InChIKey of 3-(4-methylphenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine?
The InChIKey is NMAPYTXLKCSTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO/c1-13-6-9-15(10-7-13)19-16-11-8-14-4-2-3-5-17(14)18-12-16/h2-7,9-10,16,18H,8,11-12H2,1H3.
What are the key properties of 3-(4-methylphenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine?
3-(4-methylphenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine has a molecular weight of 253.35 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine is sourced from PubChem (CID 103314319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).