2-[(Z)-but-1-enyl]-1,3-dimethyl-1-benzazepine

C16H19N — CID 90305213

IUPAC2-[(Z)-but-1-enyl]-1,3-dimethyl-1-benzazepine
SMILESCC/C=C\C1=C(C)C=Cc2ccccc2N1C
InChIInChI=1S/C16H19N/c1-4-5-9-15-13(2)11-12-14-8-6-7-10-16(14)17(15)3/h5-12H,4H2,1-3H3/b9-5-
InChIKeyMLKOPYCLRNTYBR-UITAMQMPSA-N
MW225.33 g/mol
LogP4.39
Rot. Bonds2

About 2-[(Z)-but-1-enyl]-1,3-dimethyl-1-benzazepine

2-[(Z)-but-1-enyl]-1,3-dimethyl-1-benzazepine (PubChem CID 90305213) has the molecular formula C16H19N and a molecular weight of 225.33 g/mol. Its IUPAC name is 2-[(Z)-but-1-enyl]-1,3-dimethyl-1-benzazepine.

Molecular Properties

Compound Name2-[(Z)-but-1-enyl]-1,3-dimethyl-1-benzazepine
PubChem CID90305213
Molecular FormulaC16H19N
Molecular Weight225.33 g/mol
Exact Mass225.15
IUPAC Name2-[(Z)-but-1-enyl]-1,3-dimethyl-1-benzazepine
SMILESCC/C=C\C1=C(C)C=Cc2ccccc2N1C
InChIInChI=1S/C16H19N/c1-4-5-9-15-13(2)11-12-14-8-6-7-10-16(14)17(15)3/h5-12H,4H2,1-3H3/b9-5-
InChIKeyMLKOPYCLRNTYBR-UITAMQMPSA-N
XLogP4.39
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-but-1-enyl]-1,3-dimethyl-1-benzazepine?
The IUPAC name of 2-[(Z)-but-1-enyl]-1,3-dimethyl-1-benzazepine (CID 90305213) is 2-[(Z)-but-1-enyl]-1,3-dimethyl-1-benzazepine.
What is the SMILES notation for 2-[(Z)-but-1-enyl]-1,3-dimethyl-1-benzazepine?
The canonical SMILES for 2-[(Z)-but-1-enyl]-1,3-dimethyl-1-benzazepine is CC/C=C\C1=C(C)C=Cc2ccccc2N1C.
What is the InChIKey of 2-[(Z)-but-1-enyl]-1,3-dimethyl-1-benzazepine?
The InChIKey is MLKOPYCLRNTYBR-UITAMQMPSA-N. The full InChI is InChI=1S/C16H19N/c1-4-5-9-15-13(2)11-12-14-8-6-7-10-16(14)17(15)3/h5-12H,4H2,1-3H3/b9-5-.
What are the key properties of 2-[(Z)-but-1-enyl]-1,3-dimethyl-1-benzazepine?
2-[(Z)-but-1-enyl]-1,3-dimethyl-1-benzazepine has a molecular weight of 225.33 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-but-1-enyl]-1,3-dimethyl-1-benzazepine is sourced from PubChem (CID 90305213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).