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

C15H17N3O — CID 106751101

IUPAC4-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)benzene-1,2-diamine
SMILESNc1ccc(N2CCCOc3ccccc32)cc1N
InChIInChI=1S/C15H17N3O/c16-12-7-6-11(10-13(12)17)18-8-3-9-19-15-5-2-1-4-14(15)18/h1-2,4-7,10H,3,8-9,16-17H2
InChIKeyLYXNQJQWXXRTII-UHFFFAOYSA-N
MW255.32 g/mol
LogP2.77
Rot. Bonds1

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

4-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)benzene-1,2-diamine (PubChem CID 106751101) has the molecular formula C15H17N3O and a molecular weight of 255.32 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)benzene-1,2-diamine
PubChem CID106751101
Molecular FormulaC15H17N3O
Molecular Weight255.32 g/mol
Exact Mass255.14
IUPAC Name4-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)benzene-1,2-diamine
SMILESNc1ccc(N2CCCOc3ccccc32)cc1N
InChIInChI=1S/C15H17N3O/c16-12-7-6-11(10-13(12)17)18-8-3-9-19-15-5-2-1-4-14(15)18/h1-2,4-7,10H,3,8-9,16-17H2
InChIKeyLYXNQJQWXXRTII-UHFFFAOYSA-N
XLogP2.77
TPSA64.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyridin-4-amine
CID 113366545
2-(2,3-dihydro-1,4-benzoxazin-4-yl)aniline
CID 82391483
4-(3-chlorophenyl)-2,3-dihydro-1,4-benzoxazine
CID 117007469
4-(3-bromophenyl)-2,3-dihydro-1,4-benzoxazine
CID 117007491
5-iodo-3,4-dihydro-2H-1,5-benzoxazepine
CID 145151129
4-(3-nitrophenyl)-2,3-dihydro-1,4-benzoxazine
CID 59199731
4-(3-morpholin-4-ylphenyl)-2,3-dihydro-1,4-benzoxazine
CID 174643080
5-(5-iodopyrimidin-2-yl)-3,4-dihydro-2H-1,5-benzoxazepine
CID 116649056
2,6,13,17-tetraoxatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaene
CID 3486729
4-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2,3-difluorobenzonitrile
CID 107934097
[5-chloro-2-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-4-pyridinyl]methanol
CID 114920488
4-pyridin-3-yl-2,3-dihydro-1,4-benzoxazine
CID 90715593

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)benzene-1,2-diamine?
The IUPAC name of 4-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)benzene-1,2-diamine (CID 106751101) is 4-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)benzene-1,2-diamine.
What is the SMILES notation for 4-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)benzene-1,2-diamine?
The canonical SMILES for 4-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)benzene-1,2-diamine is Nc1ccc(N2CCCOc3ccccc32)cc1N.
What is the InChIKey of 4-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)benzene-1,2-diamine?
The InChIKey is LYXNQJQWXXRTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O/c16-12-7-6-11(10-13(12)17)18-8-3-9-19-15-5-2-1-4-14(15)18/h1-2,4-7,10H,3,8-9,16-17H2.
What are the key properties of 4-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)benzene-1,2-diamine?
4-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)benzene-1,2-diamine has a molecular weight of 255.32 g/mol, XLogP of 2.77, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)benzene-1,2-diamine is sourced from PubChem (CID 106751101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).