4,5-dimethoxy-2-N-(oxolan-2-yl)benzene-1,2-diamine

C12H18N2O3 — CID 13000218

IUPAC4,5-dimethoxy-2-N-(oxolan-2-yl)benzene-1,2-diamine
SMILESCOc1cc(N)c(NC2CCCO2)cc1OC
InChIInChI=1S/C12H18N2O3/c1-15-10-6-8(13)9(7-11(10)16-2)14-12-4-3-5-17-12/h6-7,12,14H,3-5,13H2,1-2H3
InChIKeyVEZDIJNUCMCCHJ-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.83
Rot. Bonds4

About 4,5-dimethoxy-2-N-(oxolan-2-yl)benzene-1,2-diamine

4,5-dimethoxy-2-N-(oxolan-2-yl)benzene-1,2-diamine (PubChem CID 13000218) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 4,5-dimethoxy-2-N-(oxolan-2-yl)benzene-1,2-diamine.

Molecular Properties

Compound Name4,5-dimethoxy-2-N-(oxolan-2-yl)benzene-1,2-diamine
PubChem CID13000218
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name4,5-dimethoxy-2-N-(oxolan-2-yl)benzene-1,2-diamine
SMILESCOc1cc(N)c(NC2CCCO2)cc1OC
InChIInChI=1S/C12H18N2O3/c1-15-10-6-8(13)9(7-11(10)16-2)14-12-4-3-5-17-12/h6-7,12,14H,3-5,13H2,1-2H3
InChIKeyVEZDIJNUCMCCHJ-UHFFFAOYSA-N
XLogP1.83
TPSA65.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4,5-dimethoxy-2-N-(oxan-3-yl)benzene-1,2-diamine
CID 83001063
2-N-(cyclobutylmethyl)-4,5-dimethoxybenzene-1,2-diamine
CID 83001680
3-(2-amino-4,5-dimethoxyanilino)piperidin-2-one
CID 83000897
2-N-(1,1-dioxothiolan-3-yl)-4,5-dimethoxybenzene-1,2-diamine
CID 83001346
4-fluoro-5-methoxy-1-N-[2-(oxolan-2-yl)ethyl]benzene-1,2-diamine
CID 63598542
2-N-(1-cyclopropylpyrrolidin-3-yl)-4,5-dimethoxybenzene-1,2-diamine
CID 83001604
8-N-(5-methoxy-2-methyl-4-pyridinyl)-2-oxabicyclo[4.2.0]octane-7,8-diamine
CID 106660889
3-(2-amino-4,5-dimethoxyanilino)-2,2-dimethylcyclobutan-1-ol
CID 114628697
4,5-dimethoxy-2-N-piperidin-1-ylbenzene-1,2-diamine
CID 83005355
4-(2-amino-4,5-dimethoxyanilino)pyrrolidin-2-one
CID 114155142
2-N-(3-cyclopentylpropyl)-4,5-dimethoxybenzene-1,2-diamine
CID 106007224
4,5-dimethoxy-2-N-(2-phenylcyclopropyl)benzene-1,2-diamine
CID 83004628

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-2-N-(oxolan-2-yl)benzene-1,2-diamine?
The IUPAC name of 4,5-dimethoxy-2-N-(oxolan-2-yl)benzene-1,2-diamine (CID 13000218) is 4,5-dimethoxy-2-N-(oxolan-2-yl)benzene-1,2-diamine.
What is the SMILES notation for 4,5-dimethoxy-2-N-(oxolan-2-yl)benzene-1,2-diamine?
The canonical SMILES for 4,5-dimethoxy-2-N-(oxolan-2-yl)benzene-1,2-diamine is COc1cc(N)c(NC2CCCO2)cc1OC.
What is the InChIKey of 4,5-dimethoxy-2-N-(oxolan-2-yl)benzene-1,2-diamine?
The InChIKey is VEZDIJNUCMCCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-15-10-6-8(13)9(7-11(10)16-2)14-12-4-3-5-17-12/h6-7,12,14H,3-5,13H2,1-2H3.
What are the key properties of 4,5-dimethoxy-2-N-(oxolan-2-yl)benzene-1,2-diamine?
4,5-dimethoxy-2-N-(oxolan-2-yl)benzene-1,2-diamine has a molecular weight of 238.29 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-2-N-(oxolan-2-yl)benzene-1,2-diamine is sourced from PubChem (CID 13000218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).