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

C13H18N2O3 — CID 135478287

IUPAC3-(1,3,4,5-tetrahydro-1-benzazepin-2-ylideneamino)propanoic acid;hydrate
SMILESO.O=C(O)CC/N=C1\CCCc2ccccc2N1
InChIInChI=1S/C13H16N2O2.H2O/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);1H2
InChIKeyCTDGZGGSOJJRLW-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.48
Rot. Bonds3

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

3-(1,3,4,5-tetrahydro-1-benzazepin-2-ylideneamino)propanoic acid;hydrate (PubChem CID 135478287) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 3-(1,3,4,5-tetrahydro-1-benzazepin-2-ylideneamino)propanoic acid;hydrate.

Molecular Properties

Compound Name3-(1,3,4,5-tetrahydro-1-benzazepin-2-ylideneamino)propanoic acid;hydrate
PubChem CID135478287
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name3-(1,3,4,5-tetrahydro-1-benzazepin-2-ylideneamino)propanoic acid;hydrate
SMILESO.O=C(O)CC/N=C1\CCCc2ccccc2N1
InChIInChI=1S/C13H16N2O2.H2O/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);1H2
InChIKeyCTDGZGGSOJJRLW-UHFFFAOYSA-N
XLogP1.48
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.48
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;hydrate?
The IUPAC name of 3-(1,3,4,5-tetrahydro-1-benzazepin-2-ylideneamino)propanoic acid;hydrate (CID 135478287) is 3-(1,3,4,5-tetrahydro-1-benzazepin-2-ylideneamino)propanoic acid;hydrate.
What is the SMILES notation for 3-(1,3,4,5-tetrahydro-1-benzazepin-2-ylideneamino)propanoic acid;hydrate?
The canonical SMILES for 3-(1,3,4,5-tetrahydro-1-benzazepin-2-ylideneamino)propanoic acid;hydrate is O.O=C(O)CC/N=C1\CCCc2ccccc2N1.
What is the InChIKey of 3-(1,3,4,5-tetrahydro-1-benzazepin-2-ylideneamino)propanoic acid;hydrate?
The InChIKey is CTDGZGGSOJJRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2.H2O/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);1H2.
What are the key properties of 3-(1,3,4,5-tetrahydro-1-benzazepin-2-ylideneamino)propanoic acid;hydrate?
3-(1,3,4,5-tetrahydro-1-benzazepin-2-ylideneamino)propanoic acid;hydrate has a molecular weight of 250.30 g/mol, XLogP of 1.48, 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;hydrate is sourced from PubChem (CID 135478287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).