(2S,4R)-6,8-dimethyl-2-(2-methylprop-1-enyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol

C16H23NO — CID 71504107

IUPAC(2S,4R)-6,8-dimethyl-2-(2-methylprop-1-enyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol
SMILESCC(C)=C[C@@H]1C[C@H](O)Cc2c(C)cc(C)cc2N1
InChIInChI=1S/C16H23NO/c1-10(2)5-13-8-14(18)9-15-12(4)6-11(3)7-16(15)17-13/h5-7,13-14,17-18H,8-9H2,1-4H3/t13-,14+/m1/s1
InChIKeyVZGBZAVZADHHLF-KGLIPLIRSA-N
MW245.37 g/mol
LogP3.36
Rot. Bonds1

About (2S,4R)-6,8-dimethyl-2-(2-methylprop-1-enyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol

(2S,4R)-6,8-dimethyl-2-(2-methylprop-1-enyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol (PubChem CID 71504107) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is (2S,4R)-6,8-dimethyl-2-(2-methylprop-1-enyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol.

Molecular Properties

Compound Name(2S,4R)-6,8-dimethyl-2-(2-methylprop-1-enyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol
PubChem CID71504107
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name(2S,4R)-6,8-dimethyl-2-(2-methylprop-1-enyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol
SMILESCC(C)=C[C@@H]1C[C@H](O)Cc2c(C)cc(C)cc2N1
InChIInChI=1S/C16H23NO/c1-10(2)5-13-8-14(18)9-15-12(4)6-11(3)7-16(15)17-13/h5-7,13-14,17-18H,8-9H2,1-4H3/t13-,14+/m1/s1
InChIKeyVZGBZAVZADHHLF-KGLIPLIRSA-N
XLogP3.36
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 53.36
H-Bond Donors ≤ 52
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 (2S,4R)-6,8-dimethyl-2-(2-methylprop-1-enyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol?
The IUPAC name of (2S,4R)-6,8-dimethyl-2-(2-methylprop-1-enyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol (CID 71504107) is (2S,4R)-6,8-dimethyl-2-(2-methylprop-1-enyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol.
What is the SMILES notation for (2S,4R)-6,8-dimethyl-2-(2-methylprop-1-enyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol?
The canonical SMILES for (2S,4R)-6,8-dimethyl-2-(2-methylprop-1-enyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol is CC(C)=C[C@@H]1C[C@H](O)Cc2c(C)cc(C)cc2N1.
What is the InChIKey of (2S,4R)-6,8-dimethyl-2-(2-methylprop-1-enyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol?
The InChIKey is VZGBZAVZADHHLF-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H23NO/c1-10(2)5-13-8-14(18)9-15-12(4)6-11(3)7-16(15)17-13/h5-7,13-14,17-18H,8-9H2,1-4H3/t13-,14+/m1/s1.
What are the key properties of (2S,4R)-6,8-dimethyl-2-(2-methylprop-1-enyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol?
(2S,4R)-6,8-dimethyl-2-(2-methylprop-1-enyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol has a molecular weight of 245.37 g/mol, XLogP of 3.36, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-6,8-dimethyl-2-(2-methylprop-1-enyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol is sourced from PubChem (CID 71504107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).