(2R)-2-ethenyl-5-methyl-2,3-dihydro-1H-1-benzazepine

C13H15N — CID 130878396

IUPAC(2R)-2-ethenyl-5-methyl-2,3-dihydro-1H-1-benzazepine
SMILESC=C[C@H]1CC=C(C)c2ccccc2N1
InChIInChI=1S/C13H15N/c1-3-11-9-8-10(2)12-6-4-5-7-13(12)14-11/h3-8,11,14H,1,9H2,2H3/t11-/m0/s1
InChIKeyJOTLOORAWKFVGQ-NSHDSACASA-N
MW185.27 g/mol
LogP3.46
Rot. Bonds1

About (2R)-2-ethenyl-5-methyl-2,3-dihydro-1H-1-benzazepine

(2R)-2-ethenyl-5-methyl-2,3-dihydro-1H-1-benzazepine (PubChem CID 130878396) has the molecular formula C13H15N and a molecular weight of 185.27 g/mol. Its IUPAC name is (2R)-2-ethenyl-5-methyl-2,3-dihydro-1H-1-benzazepine.

Molecular Properties

Compound Name(2R)-2-ethenyl-5-methyl-2,3-dihydro-1H-1-benzazepine
PubChem CID130878396
Molecular FormulaC13H15N
Molecular Weight185.27 g/mol
Exact Mass185.12
IUPAC Name(2R)-2-ethenyl-5-methyl-2,3-dihydro-1H-1-benzazepine
SMILESC=C[C@H]1CC=C(C)c2ccccc2N1
InChIInChI=1S/C13H15N/c1-3-11-9-8-10(2)12-6-4-5-7-13(12)14-11/h3-8,11,14H,1,9H2,2H3/t11-/m0/s1
InChIKeyJOTLOORAWKFVGQ-NSHDSACASA-N
XLogP3.46
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 53.46
H-Bond Donors ≤ 51
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 (2R)-2-ethenyl-5-methyl-2,3-dihydro-1H-1-benzazepine?
The IUPAC name of (2R)-2-ethenyl-5-methyl-2,3-dihydro-1H-1-benzazepine (CID 130878396) is (2R)-2-ethenyl-5-methyl-2,3-dihydro-1H-1-benzazepine.
What is the SMILES notation for (2R)-2-ethenyl-5-methyl-2,3-dihydro-1H-1-benzazepine?
The canonical SMILES for (2R)-2-ethenyl-5-methyl-2,3-dihydro-1H-1-benzazepine is C=C[C@H]1CC=C(C)c2ccccc2N1.
What is the InChIKey of (2R)-2-ethenyl-5-methyl-2,3-dihydro-1H-1-benzazepine?
The InChIKey is JOTLOORAWKFVGQ-NSHDSACASA-N. The full InChI is InChI=1S/C13H15N/c1-3-11-9-8-10(2)12-6-4-5-7-13(12)14-11/h3-8,11,14H,1,9H2,2H3/t11-/m0/s1.
What are the key properties of (2R)-2-ethenyl-5-methyl-2,3-dihydro-1H-1-benzazepine?
(2R)-2-ethenyl-5-methyl-2,3-dihydro-1H-1-benzazepine has a molecular weight of 185.27 g/mol, XLogP of 3.46, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-ethenyl-5-methyl-2,3-dihydro-1H-1-benzazepine is sourced from PubChem (CID 130878396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).