2-(8-amino-2,3,4,5-tetrahydro-1H-1-benzazepin-2-yl)acetic acid

C12H16N2O2 — CID 23291044

IUPAC2-(8-amino-2,3,4,5-tetrahydro-1H-1-benzazepin-2-yl)acetic acid
SMILESNc1ccc2c(c1)NC(CC(=O)O)CCC2
InChIInChI=1S/C12H16N2O2/c13-9-5-4-8-2-1-3-10(7-12(15)16)14-11(8)6-9/h4-6,10,14H,1-3,7,13H2,(H,15,16)
InChIKeyBRWUBAFZMUYBSU-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.86
Rot. Bonds2

About 2-(8-amino-2,3,4,5-tetrahydro-1H-1-benzazepin-2-yl)acetic acid

2-(8-amino-2,3,4,5-tetrahydro-1H-1-benzazepin-2-yl)acetic acid (PubChem CID 23291044) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 2-(8-amino-2,3,4,5-tetrahydro-1H-1-benzazepin-2-yl)acetic acid.

Molecular Properties

Compound Name2-(8-amino-2,3,4,5-tetrahydro-1H-1-benzazepin-2-yl)acetic acid
PubChem CID23291044
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name2-(8-amino-2,3,4,5-tetrahydro-1H-1-benzazepin-2-yl)acetic acid
SMILESNc1ccc2c(c1)NC(CC(=O)O)CCC2
InChIInChI=1S/C12H16N2O2/c13-9-5-4-8-2-1-3-10(7-12(15)16)14-11(8)6-9/h4-6,10,14H,1-3,7,13H2,(H,15,16)
InChIKeyBRWUBAFZMUYBSU-UHFFFAOYSA-N
XLogP1.86
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(8-amino-2,3,4,5-tetrahydro-1H-1-benzazepin-2-yl)acetic acid?
The IUPAC name of 2-(8-amino-2,3,4,5-tetrahydro-1H-1-benzazepin-2-yl)acetic acid (CID 23291044) is 2-(8-amino-2,3,4,5-tetrahydro-1H-1-benzazepin-2-yl)acetic acid.
What is the SMILES notation for 2-(8-amino-2,3,4,5-tetrahydro-1H-1-benzazepin-2-yl)acetic acid?
The canonical SMILES for 2-(8-amino-2,3,4,5-tetrahydro-1H-1-benzazepin-2-yl)acetic acid is Nc1ccc2c(c1)NC(CC(=O)O)CCC2.
What is the InChIKey of 2-(8-amino-2,3,4,5-tetrahydro-1H-1-benzazepin-2-yl)acetic acid?
The InChIKey is BRWUBAFZMUYBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c13-9-5-4-8-2-1-3-10(7-12(15)16)14-11(8)6-9/h4-6,10,14H,1-3,7,13H2,(H,15,16).
What are the key properties of 2-(8-amino-2,3,4,5-tetrahydro-1H-1-benzazepin-2-yl)acetic acid?
2-(8-amino-2,3,4,5-tetrahydro-1H-1-benzazepin-2-yl)acetic acid has a molecular weight of 220.27 g/mol, XLogP of 1.86, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-amino-2,3,4,5-tetrahydro-1H-1-benzazepin-2-yl)acetic acid is sourced from PubChem (CID 23291044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).