4-[2-(3-aminophenoxy)ethyl]-1,4-benzoxazin-3-one

C16H16N2O3 — CID 43365763

IUPAC4-[2-(3-aminophenoxy)ethyl]-1,4-benzoxazin-3-one
SMILESNc1cccc(OCCN2C(=O)COc3ccccc32)c1
InChIInChI=1S/C16H16N2O3/c17-12-4-3-5-13(10-12)20-9-8-18-14-6-1-2-7-15(14)21-11-16(18)19/h1-7,10H,8-9,11,17H2
InChIKeyLMQPNHQWBMKNBP-UHFFFAOYSA-N
MW284.31 g/mol
LogP2.07
Rot. Bonds4

About 4-[2-(3-aminophenoxy)ethyl]-1,4-benzoxazin-3-one

4-[2-(3-aminophenoxy)ethyl]-1,4-benzoxazin-3-one (PubChem CID 43365763) has the molecular formula C16H16N2O3 and a molecular weight of 284.31 g/mol. Its IUPAC name is 4-[2-(3-aminophenoxy)ethyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[2-(3-aminophenoxy)ethyl]-1,4-benzoxazin-3-one
PubChem CID43365763
Molecular FormulaC16H16N2O3
Molecular Weight284.31 g/mol
Exact Mass284.12
IUPAC Name4-[2-(3-aminophenoxy)ethyl]-1,4-benzoxazin-3-one
SMILESNc1cccc(OCCN2C(=O)COc3ccccc32)c1
InChIInChI=1S/C16H16N2O3/c17-12-4-3-5-13(10-12)20-9-8-18-14-6-1-2-7-15(14)21-11-16(18)19/h1-7,10H,8-9,11,17H2
InChIKeyLMQPNHQWBMKNBP-UHFFFAOYSA-N
XLogP2.07
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.07
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

4-[2-[4-[(Z)-2-ethoxyprop-1-enyl]phenoxy]ethyl]-1,4-benzoxazin-3-one
CID 20752827
phenyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 9192012
3-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethoxy]aniline
CID 63189406
3-[2-(2-methyl-2,3-dihydroindol-1-yl)ethoxy]aniline
CID 43365585
methanol;4-propyl-1,4-benzoxazin-3-one
CID 91005222
3-[3-(1,3-dihydroisoindol-2-yl)propoxy]aniline
CID 62204800
7-amino-4-(2-methylsulfonylethyl)-1,4-benzoxazin-3-one
CID 62988238
2-[(4-methoxyphenoxy)carbonyl-[[4-[2-(3-oxo-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]amino]acetic acid
CID 91425981
4-[3-(dimethylamino)propyl]-1,4-benzoxazin-3-one
CID 117007291
4-(5-hydroxypentyl)-1,4-benzoxazin-3-one
CID 62229355
4-[[3-(aminomethyl)phenyl]methyl]-1,4-benzoxazin-3-one
CID 18071020
1-[2-(3-aminophenoxy)ethyl]piperidin-2-one
CID 43365814

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-aminophenoxy)ethyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-[2-(3-aminophenoxy)ethyl]-1,4-benzoxazin-3-one (CID 43365763) is 4-[2-(3-aminophenoxy)ethyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[2-(3-aminophenoxy)ethyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[2-(3-aminophenoxy)ethyl]-1,4-benzoxazin-3-one is Nc1cccc(OCCN2C(=O)COc3ccccc32)c1.
What is the InChIKey of 4-[2-(3-aminophenoxy)ethyl]-1,4-benzoxazin-3-one?
The InChIKey is LMQPNHQWBMKNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c17-12-4-3-5-13(10-12)20-9-8-18-14-6-1-2-7-15(14)21-11-16(18)19/h1-7,10H,8-9,11,17H2.
What are the key properties of 4-[2-(3-aminophenoxy)ethyl]-1,4-benzoxazin-3-one?
4-[2-(3-aminophenoxy)ethyl]-1,4-benzoxazin-3-one has a molecular weight of 284.31 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-aminophenoxy)ethyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 43365763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).