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

C15H21NO — CID 103314419

IUPAC3-(3-methylbut-3-enoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine
SMILESC=C(C)CCOC1CCc2ccccc2NC1
InChIInChI=1S/C15H21NO/c1-12(2)9-10-17-14-8-7-13-5-3-4-6-15(13)16-11-14/h3-6,14,16H,1,7-11H2,2H3
InChIKeyWDYGMBYYIROTDY-UHFFFAOYSA-N
MW231.34 g/mol
LogP3.40
Rot. Bonds4

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

3-(3-methylbut-3-enoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine (PubChem CID 103314419) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is 3-(3-methylbut-3-enoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine.

Molecular Properties

Compound Name3-(3-methylbut-3-enoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine
PubChem CID103314419
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name3-(3-methylbut-3-enoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine
SMILESC=C(C)CCOC1CCc2ccccc2NC1
InChIInChI=1S/C15H21NO/c1-12(2)9-10-17-14-8-7-13-5-3-4-6-15(13)16-11-14/h3-6,14,16H,1,7-11H2,2H3
InChIKeyWDYGMBYYIROTDY-UHFFFAOYSA-N
XLogP3.40
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(2,2-difluoroethoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 103314400
(3R)-3-(4-methoxyphenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 124637397
3-(4-methylphenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 103314319
4-(3-methylbut-3-enoxy)cyclohexan-1-one
CID 114472654
3-(1-ethoxypropan-2-yloxy)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 103490774
3-(3-ethylphenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 103314321
3-(3-ethoxyphenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 103314356
3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 103314422
3-(2-chlorophenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 103314300
3-(3-fluorophenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 103314313
3-[3-(2-methoxyethoxy)propoxy]-1,2,3,4-tetrahydroquinoline
CID 107387405
3-[2-(2-methoxyethoxy)ethoxy]-1,2,3,4-tetrahydroquinoline
CID 107387379

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbut-3-enoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine?
The IUPAC name of 3-(3-methylbut-3-enoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine (CID 103314419) is 3-(3-methylbut-3-enoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine.
What is the SMILES notation for 3-(3-methylbut-3-enoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine?
The canonical SMILES for 3-(3-methylbut-3-enoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine is C=C(C)CCOC1CCc2ccccc2NC1.
What is the InChIKey of 3-(3-methylbut-3-enoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine?
The InChIKey is WDYGMBYYIROTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO/c1-12(2)9-10-17-14-8-7-13-5-3-4-6-15(13)16-11-14/h3-6,14,16H,1,7-11H2,2H3.
What are the key properties of 3-(3-methylbut-3-enoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine?
3-(3-methylbut-3-enoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine has a molecular weight of 231.34 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbut-3-enoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine is sourced from PubChem (CID 103314419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).