(2-amino-5-chlorophenyl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone

C17H17ClN2O — CID 63155033

IUPAC(2-amino-5-chlorophenyl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone
SMILESNc1ccc(Cl)cc1C(=O)N1CCCc2ccccc2C1
InChIInChI=1S/C17H17ClN2O/c18-14-7-8-16(19)15(10-14)17(21)20-9-3-6-12-4-1-2-5-13(12)11-20/h1-2,4-5,7-8,10H,3,6,9,11,19H2
InChIKeyKTDNCFCGLAXJLU-UHFFFAOYSA-N
MW300.79 g/mol
LogP3.51
Rot. Bonds1

About (2-amino-5-chlorophenyl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone

(2-amino-5-chlorophenyl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone (PubChem CID 63155033) has the molecular formula C17H17ClN2O and a molecular weight of 300.79 g/mol. Its IUPAC name is (2-amino-5-chlorophenyl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone.

Molecular Properties

Compound Name(2-amino-5-chlorophenyl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone
PubChem CID63155033
Molecular FormulaC17H17ClN2O
Molecular Weight300.79 g/mol
Exact Mass300.10
IUPAC Name(2-amino-5-chlorophenyl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone
SMILESNc1ccc(Cl)cc1C(=O)N1CCCc2ccccc2C1
InChIInChI=1S/C17H17ClN2O/c18-14-7-8-16(19)15(10-14)17(21)20-9-3-6-12-4-1-2-5-13(12)11-20/h1-2,4-5,7-8,10H,3,6,9,11,19H2
InChIKeyKTDNCFCGLAXJLU-UHFFFAOYSA-N
XLogP3.51
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-amino-5-chlorophenyl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone?
The IUPAC name of (2-amino-5-chlorophenyl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone (CID 63155033) is (2-amino-5-chlorophenyl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone.
What is the SMILES notation for (2-amino-5-chlorophenyl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone?
The canonical SMILES for (2-amino-5-chlorophenyl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone is Nc1ccc(Cl)cc1C(=O)N1CCCc2ccccc2C1.
What is the InChIKey of (2-amino-5-chlorophenyl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone?
The InChIKey is KTDNCFCGLAXJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O/c18-14-7-8-16(19)15(10-14)17(21)20-9-3-6-12-4-1-2-5-13(12)11-20/h1-2,4-5,7-8,10H,3,6,9,11,19H2.
What are the key properties of (2-amino-5-chlorophenyl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone?
(2-amino-5-chlorophenyl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone has a molecular weight of 300.79 g/mol, XLogP of 3.51, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-5-chlorophenyl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone is sourced from PubChem (CID 63155033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).