7-prop-2-enoxy-2,3,4,5-tetrahydro-1H-3-benzazepine

C13H17NO — CID 13338337

IUPAC7-prop-2-enoxy-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESC=CCOc1ccc2c(c1)CCNCC2
InChIInChI=1S/C13H17NO/c1-2-9-15-13-4-3-11-5-7-14-8-6-12(11)10-13/h2-4,10,14H,1,5-9H2
InChIKeyGYQWYEJFOYQDMB-UHFFFAOYSA-N
MW203.28 g/mol
LogP1.94
Rot. Bonds3

About 7-prop-2-enoxy-2,3,4,5-tetrahydro-1H-3-benzazepine

7-prop-2-enoxy-2,3,4,5-tetrahydro-1H-3-benzazepine (PubChem CID 13338337) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is 7-prop-2-enoxy-2,3,4,5-tetrahydro-1H-3-benzazepine.

Molecular Properties

Compound Name7-prop-2-enoxy-2,3,4,5-tetrahydro-1H-3-benzazepine
PubChem CID13338337
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name7-prop-2-enoxy-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESC=CCOc1ccc2c(c1)CCNCC2
InChIInChI=1S/C13H17NO/c1-2-9-15-13-4-3-11-5-7-14-8-6-12(11)10-13/h2-4,10,14H,1,5-9H2
InChIKeyGYQWYEJFOYQDMB-UHFFFAOYSA-N
XLogP1.94
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-prop-2-enoxy-2,3,4,5-tetrahydro-1H-3-benzazepine?
The IUPAC name of 7-prop-2-enoxy-2,3,4,5-tetrahydro-1H-3-benzazepine (CID 13338337) is 7-prop-2-enoxy-2,3,4,5-tetrahydro-1H-3-benzazepine.
What is the SMILES notation for 7-prop-2-enoxy-2,3,4,5-tetrahydro-1H-3-benzazepine?
The canonical SMILES for 7-prop-2-enoxy-2,3,4,5-tetrahydro-1H-3-benzazepine is C=CCOc1ccc2c(c1)CCNCC2.
What is the InChIKey of 7-prop-2-enoxy-2,3,4,5-tetrahydro-1H-3-benzazepine?
The InChIKey is GYQWYEJFOYQDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c1-2-9-15-13-4-3-11-5-7-14-8-6-12(11)10-13/h2-4,10,14H,1,5-9H2.
What are the key properties of 7-prop-2-enoxy-2,3,4,5-tetrahydro-1H-3-benzazepine?
7-prop-2-enoxy-2,3,4,5-tetrahydro-1H-3-benzazepine has a molecular weight of 203.28 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-prop-2-enoxy-2,3,4,5-tetrahydro-1H-3-benzazepine is sourced from PubChem (CID 13338337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).