3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-methylaniline

C16H18N2O — CID 63189674

IUPAC3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-methylaniline
SMILESCc1ccc(N)cc1N1CCOc2ccccc2C1
InChIInChI=1S/C16H18N2O/c1-12-6-7-14(17)10-15(12)18-8-9-19-16-5-3-2-4-13(16)11-18/h2-7,10H,8-9,11,17H2,1H3
InChIKeyJCPSZTNALMIIJQ-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.98
Rot. Bonds1

About 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-methylaniline

3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-methylaniline (PubChem CID 63189674) has the molecular formula C16H18N2O and a molecular weight of 254.33 g/mol. Its IUPAC name is 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-methylaniline.

Molecular Properties

Compound Name3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-methylaniline
PubChem CID63189674
Molecular FormulaC16H18N2O
Molecular Weight254.33 g/mol
Exact Mass254.14
IUPAC Name3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-methylaniline
SMILESCc1ccc(N)cc1N1CCOc2ccccc2C1
InChIInChI=1S/C16H18N2O/c1-12-6-7-14(17)10-15(12)18-8-9-19-16-5-3-2-4-13(16)11-18/h2-7,10H,8-9,11,17H2,1H3
InChIKeyJCPSZTNALMIIJQ-UHFFFAOYSA-N
XLogP2.98
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.98
H-Bond Donors ≤ 51
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 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-methylaniline?
The IUPAC name of 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-methylaniline (CID 63189674) is 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-methylaniline.
What is the SMILES notation for 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-methylaniline?
The canonical SMILES for 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-methylaniline is Cc1ccc(N)cc1N1CCOc2ccccc2C1.
What is the InChIKey of 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-methylaniline?
The InChIKey is JCPSZTNALMIIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O/c1-12-6-7-14(17)10-15(12)18-8-9-19-16-5-3-2-4-13(16)11-18/h2-7,10H,8-9,11,17H2,1H3.
What are the key properties of 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-methylaniline?
3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-methylaniline has a molecular weight of 254.33 g/mol, XLogP of 2.98, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-methylaniline is sourced from PubChem (CID 63189674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).