3-(1,3,4,5-tetrahydro-1-benzazepin-2-ylideneamino)propanoic acid

C13H16N2O2 — CID 135406169

IUPAC3-(1,3,4,5-tetrahydro-1-benzazepin-2-ylideneamino)propanoic acid
SMILESO=C(O)CC/N=C1\CCCc2ccccc2N1
InChIInChI=1S/C13H16N2O2/c16-13(17)8-9-14-12-7-3-5-10-4-1-2-6-11(10)15-12/h1-2,4,6H,3,5,7-9H2,(H,14,15)(H,16,17)
InChIKeyCWQNRHHRGFGKLT-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.31
Rot. Bonds3

About 3-(1,3,4,5-tetrahydro-1-benzazepin-2-ylideneamino)propanoic acid

3-(1,3,4,5-tetrahydro-1-benzazepin-2-ylideneamino)propanoic acid (PubChem CID 135406169) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 3-(1,3,4,5-tetrahydro-1-benzazepin-2-ylideneamino)propanoic acid.

Molecular Properties

Compound Name3-(1,3,4,5-tetrahydro-1-benzazepin-2-ylideneamino)propanoic acid
PubChem CID135406169
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name3-(1,3,4,5-tetrahydro-1-benzazepin-2-ylideneamino)propanoic acid
SMILESO=C(O)CC/N=C1\CCCc2ccccc2N1
InChIInChI=1S/C13H16N2O2/c16-13(17)8-9-14-12-7-3-5-10-4-1-2-6-11(10)15-12/h1-2,4,6H,3,5,7-9H2,(H,14,15)(H,16,17)
InChIKeyCWQNRHHRGFGKLT-UHFFFAOYSA-N
XLogP2.31
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3,4,5-tetrahydro-1-benzazepin-2-ylideneamino)propanoic acid?
The IUPAC name of 3-(1,3,4,5-tetrahydro-1-benzazepin-2-ylideneamino)propanoic acid (CID 135406169) is 3-(1,3,4,5-tetrahydro-1-benzazepin-2-ylideneamino)propanoic acid.
What is the SMILES notation for 3-(1,3,4,5-tetrahydro-1-benzazepin-2-ylideneamino)propanoic acid?
The canonical SMILES for 3-(1,3,4,5-tetrahydro-1-benzazepin-2-ylideneamino)propanoic acid is O=C(O)CC/N=C1\CCCc2ccccc2N1.
What is the InChIKey of 3-(1,3,4,5-tetrahydro-1-benzazepin-2-ylideneamino)propanoic acid?
The InChIKey is CWQNRHHRGFGKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c16-13(17)8-9-14-12-7-3-5-10-4-1-2-6-11(10)15-12/h1-2,4,6H,3,5,7-9H2,(H,14,15)(H,16,17).
What are the key properties of 3-(1,3,4,5-tetrahydro-1-benzazepin-2-ylideneamino)propanoic acid?
3-(1,3,4,5-tetrahydro-1-benzazepin-2-ylideneamino)propanoic acid has a molecular weight of 232.28 g/mol, XLogP of 2.31, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3,4,5-tetrahydro-1-benzazepin-2-ylideneamino)propanoic acid is sourced from PubChem (CID 135406169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).