2-methanimidoyl-5-(oxan-4-yloxy)benzene-1,4-diamine

C12H17N3O2 — CID 144847529

IUPAC2-methanimidoyl-5-(oxan-4-yloxy)benzene-1,4-diamine
SMILES[H]/N=C/c1cc(N)c(OC2CCOCC2)cc1N
InChIInChI=1S/C12H17N3O2/c13-7-8-5-11(15)12(6-10(8)14)17-9-1-3-16-4-2-9/h5-7,9,13H,1-4,14-15H2/b13-7+
InChIKeyUWBOVQOQHMRWSQ-NTUHNPAUSA-N
MW235.29 g/mol
LogP1.41
Rot. Bonds3

About 2-methanimidoyl-5-(oxan-4-yloxy)benzene-1,4-diamine

2-methanimidoyl-5-(oxan-4-yloxy)benzene-1,4-diamine (PubChem CID 144847529) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 2-methanimidoyl-5-(oxan-4-yloxy)benzene-1,4-diamine.

Molecular Properties

Compound Name2-methanimidoyl-5-(oxan-4-yloxy)benzene-1,4-diamine
PubChem CID144847529
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name2-methanimidoyl-5-(oxan-4-yloxy)benzene-1,4-diamine
SMILES[H]/N=C/c1cc(N)c(OC2CCOCC2)cc1N
InChIInChI=1S/C12H17N3O2/c13-7-8-5-11(15)12(6-10(8)14)17-9-1-3-16-4-2-9/h5-7,9,13H,1-4,14-15H2/b13-7+
InChIKeyUWBOVQOQHMRWSQ-NTUHNPAUSA-N
XLogP1.41
TPSA94.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-iodo-2-(oxan-4-yloxy)aniline
CID 58221541
5-methyl-2-(oxan-4-yloxy)aniline
CID 61267533
4-amino-3-(oxan-4-yloxy)benzenesulfonamide
CID 82898188
3-(oxan-4-yloxy)pyridin-4-amine
CID 126982739
2-(oxan-4-yloxy)-5-(trifluoromethyl)aniline
CID 61269565
2,5-dicyclopentyloxy-4-morpholin-4-ylaniline
CID 154092983
3-amino-N-methyl-4-(oxan-4-yloxy)benzenesulfonamide
CID 61268267
2-cyclopentyloxy-4,5-dimethoxyaniline
CID 83008231
4-cyclopropyl-2-methanimidoyl-5-(1,2-oxazol-3-ylmethoxy)aniline
CID 171644841
4-methoxy-2-(oxan-4-yloxy)benzenecarboximidamide
CID 81302635
2-[(3S)-oxolan-3-yl]oxybenzene-1,4-diamine
CID 143034204
2,4-difluoro-6-(oxan-4-yloxy)aniline
CID 115507352

Frequently Asked Questions

What is the IUPAC name of 2-methanimidoyl-5-(oxan-4-yloxy)benzene-1,4-diamine?
The IUPAC name of 2-methanimidoyl-5-(oxan-4-yloxy)benzene-1,4-diamine (CID 144847529) is 2-methanimidoyl-5-(oxan-4-yloxy)benzene-1,4-diamine.
What is the SMILES notation for 2-methanimidoyl-5-(oxan-4-yloxy)benzene-1,4-diamine?
The canonical SMILES for 2-methanimidoyl-5-(oxan-4-yloxy)benzene-1,4-diamine is [H]/N=C/c1cc(N)c(OC2CCOCC2)cc1N.
What is the InChIKey of 2-methanimidoyl-5-(oxan-4-yloxy)benzene-1,4-diamine?
The InChIKey is UWBOVQOQHMRWSQ-NTUHNPAUSA-N. The full InChI is InChI=1S/C12H17N3O2/c13-7-8-5-11(15)12(6-10(8)14)17-9-1-3-16-4-2-9/h5-7,9,13H,1-4,14-15H2/b13-7+.
What are the key properties of 2-methanimidoyl-5-(oxan-4-yloxy)benzene-1,4-diamine?
2-methanimidoyl-5-(oxan-4-yloxy)benzene-1,4-diamine has a molecular weight of 235.29 g/mol, XLogP of 1.41, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methanimidoyl-5-(oxan-4-yloxy)benzene-1,4-diamine is sourced from PubChem (CID 144847529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).