7-methyl-5-phenyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine

C20H23N — CID 122547642

IUPAC7-methyl-5-phenyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine
SMILESC=CCN1CCc2ccc(C)cc2C(c2ccccc2)C1
InChIInChI=1S/C20H23N/c1-3-12-21-13-11-18-10-9-16(2)14-19(18)20(15-21)17-7-5-4-6-8-17/h3-10,14,20H,1,11-13,15H2,2H3
InChIKeyASLBLMFJJKSEDS-UHFFFAOYSA-N
MW277.41 g/mol
LogP4.17
Rot. Bonds3

About 7-methyl-5-phenyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine

7-methyl-5-phenyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 122547642) has the molecular formula C20H23N and a molecular weight of 277.41 g/mol. Its IUPAC name is 7-methyl-5-phenyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name7-methyl-5-phenyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID122547642
Molecular FormulaC20H23N
Molecular Weight277.41 g/mol
Exact Mass277.18
IUPAC Name7-methyl-5-phenyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine
SMILESC=CCN1CCc2ccc(C)cc2C(c2ccccc2)C1
InChIInChI=1S/C20H23N/c1-3-12-21-13-11-18-10-9-16(2)14-19(18)20(15-21)17-7-5-4-6-8-17/h3-10,14,20H,1,11-13,15H2,2H3
InChIKeyASLBLMFJJKSEDS-UHFFFAOYSA-N
XLogP4.17
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-methyl-5-phenyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 7-methyl-5-phenyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine (CID 122547642) is 7-methyl-5-phenyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 7-methyl-5-phenyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 7-methyl-5-phenyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine is C=CCN1CCc2ccc(C)cc2C(c2ccccc2)C1.
What is the InChIKey of 7-methyl-5-phenyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is ASLBLMFJJKSEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N/c1-3-12-21-13-11-18-10-9-16(2)14-19(18)20(15-21)17-7-5-4-6-8-17/h3-10,14,20H,1,11-13,15H2,2H3.
What are the key properties of 7-methyl-5-phenyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine?
7-methyl-5-phenyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 277.41 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-5-phenyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 122547642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).