3-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethoxy]aniline

C17H20N2O2 — CID 63189406

IUPAC3-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethoxy]aniline
SMILESNc1cccc(OCCN2CCOc3ccccc3C2)c1
InChIInChI=1S/C17H20N2O2/c18-15-5-3-6-16(12-15)20-10-8-19-9-11-21-17-7-2-1-4-14(17)13-19/h1-7,12H,8-11,13,18H2
InChIKeyQQMIJROXNRUAJX-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.54
Rot. Bonds4

About 3-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethoxy]aniline

3-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethoxy]aniline (PubChem CID 63189406) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 3-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethoxy]aniline.

Molecular Properties

Compound Name3-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethoxy]aniline
PubChem CID63189406
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name3-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethoxy]aniline
SMILESNc1cccc(OCCN2CCOc3ccccc3C2)c1
InChIInChI=1S/C17H20N2O2/c18-15-5-3-6-16(12-15)20-10-8-19-9-11-21-17-7-2-1-4-14(17)13-19/h1-7,12H,8-11,13,18H2
InChIKeyQQMIJROXNRUAJX-UHFFFAOYSA-N
XLogP2.54
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(1,3-dihydroisoindol-2-yl)propoxy]aniline
CID 62204800
3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]aniline
CID 43581101
3-[2-(4-propylpiperazin-1-yl)ethoxy]aniline
CID 43174249
4-[2-(3-aminophenoxy)ethyl]-1,4-benzoxazin-3-one
CID 43365763
4-propyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 121184859
3-[3-(3-aminophenoxy)propyl]-1,3-oxazolidin-2-one
CID 43365793
3-[3-(2-ethylmorpholin-4-yl)propoxy]aniline
CID 43562250
3-[2-(1,2,4-triazol-4-yl)ethoxy]aniline
CID 62677754
3-[2-(2,2-diethyl-3H-1,4-benzoxazin-4-yl)ethoxy]aniline
CID 82162518
3-[2-(3-tert-butylazetidin-1-yl)ethoxy]aniline
CID 79677306
4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,2-dimethylbutan-1-amine
CID 65247542
4-[2-(1,3-dihydroisoindol-2-yl)ethoxy]aniline
CID 55050236

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethoxy]aniline?
The IUPAC name of 3-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethoxy]aniline (CID 63189406) is 3-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethoxy]aniline.
What is the SMILES notation for 3-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethoxy]aniline?
The canonical SMILES for 3-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethoxy]aniline is Nc1cccc(OCCN2CCOc3ccccc3C2)c1.
What is the InChIKey of 3-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethoxy]aniline?
The InChIKey is QQMIJROXNRUAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c18-15-5-3-6-16(12-15)20-10-8-19-9-11-21-17-7-2-1-4-14(17)13-19/h1-7,12H,8-11,13,18H2.
What are the key properties of 3-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethoxy]aniline?
3-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethoxy]aniline has a molecular weight of 284.36 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethoxy]aniline is sourced from PubChem (CID 63189406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).