2-(diethylaminomethyl)-2,3-dihydro-1,4-benzoxazin-4-amine

C13H21N3O — CID 54431175

IUPAC2-(diethylaminomethyl)-2,3-dihydro-1,4-benzoxazin-4-amine
SMILESCCN(CC)CC1CN(N)c2ccccc2O1
InChIInChI=1S/C13H21N3O/c1-3-15(4-2)9-11-10-16(14)12-7-5-6-8-13(12)17-11/h5-8,11H,3-4,9-10,14H2,1-2H3
InChIKeyWHOZHQGYDKFRDJ-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.47
Rot. Bonds4

About 2-(diethylaminomethyl)-2,3-dihydro-1,4-benzoxazin-4-amine

2-(diethylaminomethyl)-2,3-dihydro-1,4-benzoxazin-4-amine (PubChem CID 54431175) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 2-(diethylaminomethyl)-2,3-dihydro-1,4-benzoxazin-4-amine.

Molecular Properties

Compound Name2-(diethylaminomethyl)-2,3-dihydro-1,4-benzoxazin-4-amine
PubChem CID54431175
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name2-(diethylaminomethyl)-2,3-dihydro-1,4-benzoxazin-4-amine
SMILESCCN(CC)CC1CN(N)c2ccccc2O1
InChIInChI=1S/C13H21N3O/c1-3-15(4-2)9-11-10-16(14)12-7-5-6-8-13(12)17-11/h5-8,11H,3-4,9-10,14H2,1-2H3
InChIKeyWHOZHQGYDKFRDJ-UHFFFAOYSA-N
XLogP1.47
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(morpholin-4-ylmethyl)-2,3-dihydro-1,4-benzoxazin-4-amine
CID 54487433
2-chloro-1-[2-[[ethyl(propyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 170443198
2-[2,3-dihydro-1-benzofuran-2-ylmethyl(ethyl)amino]acetonitrile
CID 66363771
2-(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)ethanamine
CID 82112897
N-ethyl-N-[(2-methyl-3-phenylsulfanyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-10-yl)methyl]ethanamine
CID 54120328
(2R)-2-(methoxymethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine
CID 58740927
N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-N-ethylbutan-1-amine
CID 43199652
ethane;3-ethyl-2,3-dihydro-1,4-benzodioxine
CID 54339181
N-(tert-butylcarbamoyl)-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]acetamide
CID 41089059
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]ethanamine
CID 47016247
(4-phenyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanamine
CID 19748826
2-(4-chlorophenyl)sulfonyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethylethanamine
CID 38369038

Frequently Asked Questions

What is the IUPAC name of 2-(diethylaminomethyl)-2,3-dihydro-1,4-benzoxazin-4-amine?
The IUPAC name of 2-(diethylaminomethyl)-2,3-dihydro-1,4-benzoxazin-4-amine (CID 54431175) is 2-(diethylaminomethyl)-2,3-dihydro-1,4-benzoxazin-4-amine.
What is the SMILES notation for 2-(diethylaminomethyl)-2,3-dihydro-1,4-benzoxazin-4-amine?
The canonical SMILES for 2-(diethylaminomethyl)-2,3-dihydro-1,4-benzoxazin-4-amine is CCN(CC)CC1CN(N)c2ccccc2O1.
What is the InChIKey of 2-(diethylaminomethyl)-2,3-dihydro-1,4-benzoxazin-4-amine?
The InChIKey is WHOZHQGYDKFRDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-3-15(4-2)9-11-10-16(14)12-7-5-6-8-13(12)17-11/h5-8,11H,3-4,9-10,14H2,1-2H3.
What are the key properties of 2-(diethylaminomethyl)-2,3-dihydro-1,4-benzoxazin-4-amine?
2-(diethylaminomethyl)-2,3-dihydro-1,4-benzoxazin-4-amine has a molecular weight of 235.33 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylaminomethyl)-2,3-dihydro-1,4-benzoxazin-4-amine is sourced from PubChem (CID 54431175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).