3,4-dimethyl-6-(oxiran-2-ylmethyl)benzene-1,2-diamine;hydrate

C11H18N2O2 — CID 163216144

IUPAC3,4-dimethyl-6-(oxiran-2-ylmethyl)benzene-1,2-diamine;hydrate
SMILESCc1cc(CC2CO2)c(N)c(N)c1C.O
InChIInChI=1S/C11H16N2O.H2O/c1-6-3-8(4-9-5-14-9)11(13)10(12)7(6)2;/h3,9H,4-5,12-13H2,1-2H3;1H2
InChIKeyMGVJKRCJRKZMSA-UHFFFAOYSA-N
MW210.28 g/mol
LogP0.58
Rot. Bonds2

About 3,4-dimethyl-6-(oxiran-2-ylmethyl)benzene-1,2-diamine;hydrate

3,4-dimethyl-6-(oxiran-2-ylmethyl)benzene-1,2-diamine;hydrate (PubChem CID 163216144) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is 3,4-dimethyl-6-(oxiran-2-ylmethyl)benzene-1,2-diamine;hydrate.

Molecular Properties

Compound Name3,4-dimethyl-6-(oxiran-2-ylmethyl)benzene-1,2-diamine;hydrate
PubChem CID163216144
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Name3,4-dimethyl-6-(oxiran-2-ylmethyl)benzene-1,2-diamine;hydrate
SMILESCc1cc(CC2CO2)c(N)c(N)c1C.O
InChIInChI=1S/C11H16N2O.H2O/c1-6-3-8(4-9-5-14-9)11(13)10(12)7(6)2;/h3,9H,4-5,12-13H2,1-2H3;1H2
InChIKeyMGVJKRCJRKZMSA-UHFFFAOYSA-N
XLogP0.58
TPSA96.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Tetraglycidyl-4,4'-diaminodiphenyl methane
CID 129692679
4-[[4-Amino-3,5-bis(oxiran-2-ylmethyl)-2-(trifluoromethyl)phenyl]methyl]-2,6-bis(oxiran-2-ylmethyl)-3-(trifluoromethyl)aniline
CID 88740638
5-(Oxiran-2-ylmethyl)-3,4-bis(trifluoromethyl)-6-[2,3,4-tris(oxiran-2-ylmethyl)phenyl]benzene-1,2-diamine
CID 89914294
2,3,4-Tris(oxiran-2-ylmethyl)aniline
CID 18316862
5-[4,5-Diamino-2,3-bis(oxiran-2-ylmethyl)phenyl]-3,4-bis(oxiran-2-ylmethyl)benzene-1,2-diamine
CID 19010640
1-[4-Amino-2-(2-hydroxypropyl)-3-methylphenyl]propan-2-ol
CID 20427095
1-[4,5-Diamino-2,3-bis(2-hydroxypropyl)phenyl]propan-2-ol
CID 21545449
2-Methyl-3,4-bis(oxiran-2-ylmethyl)aniline
CID 21922136
3,4,5,6-Tetrakis(oxiran-2-ylmethyl)benzene-1,2-diamine
CID 22403550
4-[[4-Amino-3-ethyl-2,6-bis(oxiran-2-ylmethyl)phenyl]methyl]-2-ethyl-3,5-bis(oxiran-2-ylmethyl)aniline
CID 22610785
1-[3-Amino-2-(2-hydroxypropyl)-6-methylphenyl]propan-2-ol
CID 22765175
2,3,4,5-Tetrakis(oxiran-2-ylmethyl)aniline
CID 23190231

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-6-(oxiran-2-ylmethyl)benzene-1,2-diamine;hydrate?
The IUPAC name of 3,4-dimethyl-6-(oxiran-2-ylmethyl)benzene-1,2-diamine;hydrate (CID 163216144) is 3,4-dimethyl-6-(oxiran-2-ylmethyl)benzene-1,2-diamine;hydrate.
What is the SMILES notation for 3,4-dimethyl-6-(oxiran-2-ylmethyl)benzene-1,2-diamine;hydrate?
The canonical SMILES for 3,4-dimethyl-6-(oxiran-2-ylmethyl)benzene-1,2-diamine;hydrate is Cc1cc(CC2CO2)c(N)c(N)c1C.O.
What is the InChIKey of 3,4-dimethyl-6-(oxiran-2-ylmethyl)benzene-1,2-diamine;hydrate?
The InChIKey is MGVJKRCJRKZMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O.H2O/c1-6-3-8(4-9-5-14-9)11(13)10(12)7(6)2;/h3,9H,4-5,12-13H2,1-2H3;1H2.
What are the key properties of 3,4-dimethyl-6-(oxiran-2-ylmethyl)benzene-1,2-diamine;hydrate?
3,4-dimethyl-6-(oxiran-2-ylmethyl)benzene-1,2-diamine;hydrate has a molecular weight of 210.28 g/mol, XLogP of 0.58, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-6-(oxiran-2-ylmethyl)benzene-1,2-diamine;hydrate is sourced from PubChem (CID 163216144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).