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

C15H15ClN2O — CID 115468958

IUPAC4-chloro-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)aniline
SMILESNc1ccc(Cl)cc1N1CCOc2ccccc2C1
InChIInChI=1S/C15H15ClN2O/c16-12-5-6-13(17)14(9-12)18-7-8-19-15-4-2-1-3-11(15)10-18/h1-6,9H,7-8,10,17H2
InChIKeyIIPVJDYKOGKWHB-UHFFFAOYSA-N
MW274.75 g/mol
LogP3.32
Rot. Bonds1

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

4-chloro-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)aniline (PubChem CID 115468958) has the molecular formula C15H15ClN2O and a molecular weight of 274.75 g/mol. Its IUPAC name is 4-chloro-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)aniline.

Molecular Properties

Compound Name4-chloro-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)aniline
PubChem CID115468958
Molecular FormulaC15H15ClN2O
Molecular Weight274.75 g/mol
Exact Mass274.09
IUPAC Name4-chloro-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)aniline
SMILESNc1ccc(Cl)cc1N1CCOc2ccccc2C1
InChIInChI=1S/C15H15ClN2O/c16-12-5-6-13(17)14(9-12)18-7-8-19-15-4-2-1-3-11(15)10-18/h1-6,9H,7-8,10,17H2
InChIKeyIIPVJDYKOGKWHB-UHFFFAOYSA-N
XLogP3.32
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.75
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzoic acid
CID 63190582
4-amino-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzamide
CID 63356618
5-bromo-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-fluoroaniline
CID 66112114
4-chloro-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)aniline
CID 115468950
4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridin-3-amine
CID 63189288
3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-methylaniline
CID 63189674
3-chloro-4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzenecarbothioamide
CID 63192758
4-(3,5,6-trichloro-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 102751070
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzonitrile
CID 60968039
4-(6-chloro-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 55214156
2-amino-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzonitrile
CID 104716737
6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-N,4-N-dimethyl-1,3,5-triazine-2,4-diamine
CID 80812613

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)aniline?
The IUPAC name of 4-chloro-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)aniline (CID 115468958) is 4-chloro-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)aniline.
What is the SMILES notation for 4-chloro-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)aniline?
The canonical SMILES for 4-chloro-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)aniline is Nc1ccc(Cl)cc1N1CCOc2ccccc2C1.
What is the InChIKey of 4-chloro-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)aniline?
The InChIKey is IIPVJDYKOGKWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O/c16-12-5-6-13(17)14(9-12)18-7-8-19-15-4-2-1-3-11(15)10-18/h1-6,9H,7-8,10,17H2.
What are the key properties of 4-chloro-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)aniline?
4-chloro-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)aniline has a molecular weight of 274.75 g/mol, XLogP of 3.32, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)aniline is sourced from PubChem (CID 115468958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).