N-(5-hydroxy-1-methyl-2,3,4,5-tetrahydro-1-benzazepin-9-yl)formamide

C12H16N2O2 — CID 143660640

IUPACN-(5-hydroxy-1-methyl-2,3,4,5-tetrahydro-1-benzazepin-9-yl)formamide
SMILESCN1CCCC(O)c2cccc(NC=O)c21
InChIInChI=1S/C12H16N2O2/c1-14-7-3-6-11(16)9-4-2-5-10(12(9)14)13-8-15/h2,4-5,8,11,16H,3,6-7H2,1H3,(H,13,15)
InChIKeyWTBVWAHVIIPCAG-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.52
Rot. Bonds2

About N-(5-hydroxy-1-methyl-2,3,4,5-tetrahydro-1-benzazepin-9-yl)formamide

N-(5-hydroxy-1-methyl-2,3,4,5-tetrahydro-1-benzazepin-9-yl)formamide (PubChem CID 143660640) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is N-(5-hydroxy-1-methyl-2,3,4,5-tetrahydro-1-benzazepin-9-yl)formamide.

Molecular Properties

Compound NameN-(5-hydroxy-1-methyl-2,3,4,5-tetrahydro-1-benzazepin-9-yl)formamide
PubChem CID143660640
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC NameN-(5-hydroxy-1-methyl-2,3,4,5-tetrahydro-1-benzazepin-9-yl)formamide
SMILESCN1CCCC(O)c2cccc(NC=O)c21
InChIInChI=1S/C12H16N2O2/c1-14-7-3-6-11(16)9-4-2-5-10(12(9)14)13-8-15/h2,4-5,8,11,16H,3,6-7H2,1H3,(H,13,15)
InChIKeyWTBVWAHVIIPCAG-UHFFFAOYSA-N
XLogP1.52
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(5-hydroxy-1-methyl-2,3,4,5-tetrahydro-1-benzazepin-9-yl)formamide?
The IUPAC name of N-(5-hydroxy-1-methyl-2,3,4,5-tetrahydro-1-benzazepin-9-yl)formamide (CID 143660640) is N-(5-hydroxy-1-methyl-2,3,4,5-tetrahydro-1-benzazepin-9-yl)formamide.
What is the SMILES notation for N-(5-hydroxy-1-methyl-2,3,4,5-tetrahydro-1-benzazepin-9-yl)formamide?
The canonical SMILES for N-(5-hydroxy-1-methyl-2,3,4,5-tetrahydro-1-benzazepin-9-yl)formamide is CN1CCCC(O)c2cccc(NC=O)c21.
What is the InChIKey of N-(5-hydroxy-1-methyl-2,3,4,5-tetrahydro-1-benzazepin-9-yl)formamide?
The InChIKey is WTBVWAHVIIPCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-14-7-3-6-11(16)9-4-2-5-10(12(9)14)13-8-15/h2,4-5,8,11,16H,3,6-7H2,1H3,(H,13,15).
What are the key properties of N-(5-hydroxy-1-methyl-2,3,4,5-tetrahydro-1-benzazepin-9-yl)formamide?
N-(5-hydroxy-1-methyl-2,3,4,5-tetrahydro-1-benzazepin-9-yl)formamide has a molecular weight of 220.27 g/mol, XLogP of 1.52, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-hydroxy-1-methyl-2,3,4,5-tetrahydro-1-benzazepin-9-yl)formamide is sourced from PubChem (CID 143660640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).