2-(2,4-dichloro-1,3-dimethyl-1,3-diazinan-5-yl)oxiran-2-amine

C8H15Cl2N3O — CID 90992702

IUPAC2-(2,4-dichloro-1,3-dimethyl-1,3-diazinan-5-yl)oxiran-2-amine
SMILESCN1CC(C2(N)CO2)C(Cl)N(C)C1Cl
InChIInChI=1S/C8H15Cl2N3O/c1-12-3-5(8(11)4-14-8)6(9)13(2)7(12)10/h5-7H,3-4,11H2,1-2H3
InChIKeyDVIOCWXTEAWMEQ-UHFFFAOYSA-N
MW240.13 g/mol
LogP0.25
Rot. Bonds1

About 2-(2,4-dichloro-1,3-dimethyl-1,3-diazinan-5-yl)oxiran-2-amine

2-(2,4-dichloro-1,3-dimethyl-1,3-diazinan-5-yl)oxiran-2-amine (PubChem CID 90992702) has the molecular formula C8H15Cl2N3O and a molecular weight of 240.13 g/mol. Its IUPAC name is 2-(2,4-dichloro-1,3-dimethyl-1,3-diazinan-5-yl)oxiran-2-amine.

Molecular Properties

Compound Name2-(2,4-dichloro-1,3-dimethyl-1,3-diazinan-5-yl)oxiran-2-amine
PubChem CID90992702
Molecular FormulaC8H15Cl2N3O
Molecular Weight240.13 g/mol
Exact Mass239.06
IUPAC Name2-(2,4-dichloro-1,3-dimethyl-1,3-diazinan-5-yl)oxiran-2-amine
SMILESCN1CC(C2(N)CO2)C(Cl)N(C)C1Cl
InChIInChI=1S/C8H15Cl2N3O/c1-12-3-5(8(11)4-14-8)6(9)13(2)7(12)10/h5-7H,3-4,11H2,1-2H3
InChIKeyDVIOCWXTEAWMEQ-UHFFFAOYSA-N
XLogP0.25
TPSA45.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.13
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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CID 134421953
2,4-dichloro-1,3-dimethyl-1,3-diazinane
CID 123722013
(2R,6R)-2,6-dichloro-9-methyl-9-azabicyclo[3.3.1]nonane
CID 131119150
2-chloro-1,3-dimethylimidazolidine;hydrobromide
CID 173141555
[(1S,5R)-6-amino-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]methanol
CID 89470274
4-cyclobutyl-3-(3,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-2-yl)butan-2-one
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(3aS,6aR)-4,4-difluoro-2-methyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole
CID 177157131
2-(3-amino-1-methyl-2-propan-2-ylpiperidin-3-yl)acetamide
CID 83849052
(1S,2S,5R)-3,6,6-trimethyl-3-azabicyclo[3.1.0]hexane-2-carbaldehyde
CID 146214552
(2S,5S)-3,6,6-trimethyl-3-azabicyclo[3.1.0]hexane-2-carbaldehyde
CID 146214640
1-methyl-2-(3-methylpent-2-en-2-yl)aziridine
CID 91530982
3-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]oxolan-3-amine
CID 81199039

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichloro-1,3-dimethyl-1,3-diazinan-5-yl)oxiran-2-amine?
The IUPAC name of 2-(2,4-dichloro-1,3-dimethyl-1,3-diazinan-5-yl)oxiran-2-amine (CID 90992702) is 2-(2,4-dichloro-1,3-dimethyl-1,3-diazinan-5-yl)oxiran-2-amine.
What is the SMILES notation for 2-(2,4-dichloro-1,3-dimethyl-1,3-diazinan-5-yl)oxiran-2-amine?
The canonical SMILES for 2-(2,4-dichloro-1,3-dimethyl-1,3-diazinan-5-yl)oxiran-2-amine is CN1CC(C2(N)CO2)C(Cl)N(C)C1Cl.
What is the InChIKey of 2-(2,4-dichloro-1,3-dimethyl-1,3-diazinan-5-yl)oxiran-2-amine?
The InChIKey is DVIOCWXTEAWMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15Cl2N3O/c1-12-3-5(8(11)4-14-8)6(9)13(2)7(12)10/h5-7H,3-4,11H2,1-2H3.
What are the key properties of 2-(2,4-dichloro-1,3-dimethyl-1,3-diazinan-5-yl)oxiran-2-amine?
2-(2,4-dichloro-1,3-dimethyl-1,3-diazinan-5-yl)oxiran-2-amine has a molecular weight of 240.13 g/mol, XLogP of 0.25, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichloro-1,3-dimethyl-1,3-diazinan-5-yl)oxiran-2-amine is sourced from PubChem (CID 90992702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).