4-N-[2-(dimethylamino)ethyl]-6-methoxy-4-N-methyl-3-nitrosocyclohexa-1,5-diene-1,4-diamine

C12H22N4O2 — CID 163700291

IUPAC4-N-[2-(dimethylamino)ethyl]-6-methoxy-4-N-methyl-3-nitrosocyclohexa-1,5-diene-1,4-diamine
SMILESCOC1=CC(N(C)CCN(C)C)C(N=O)C=C1N
InChIInChI=1S/C12H22N4O2/c1-15(2)5-6-16(3)11-8-12(18-4)9(13)7-10(11)14-17/h7-8,10-11H,5-6,13H2,1-4H3
InChIKeyKAKBKLXUTRCRRM-UHFFFAOYSA-N
MW254.33 g/mol
LogP0.37
Rot. Bonds6

About 4-N-[2-(dimethylamino)ethyl]-6-methoxy-4-N-methyl-3-nitrosocyclohexa-1,5-diene-1,4-diamine

4-N-[2-(dimethylamino)ethyl]-6-methoxy-4-N-methyl-3-nitrosocyclohexa-1,5-diene-1,4-diamine (PubChem CID 163700291) has the molecular formula C12H22N4O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is 4-N-[2-(dimethylamino)ethyl]-6-methoxy-4-N-methyl-3-nitrosocyclohexa-1,5-diene-1,4-diamine.

Molecular Properties

Compound Name4-N-[2-(dimethylamino)ethyl]-6-methoxy-4-N-methyl-3-nitrosocyclohexa-1,5-diene-1,4-diamine
PubChem CID163700291
Molecular FormulaC12H22N4O2
Molecular Weight254.33 g/mol
Exact Mass254.17
IUPAC Name4-N-[2-(dimethylamino)ethyl]-6-methoxy-4-N-methyl-3-nitrosocyclohexa-1,5-diene-1,4-diamine
SMILESCOC1=CC(N(C)CCN(C)C)C(N=O)C=C1N
InChIInChI=1S/C12H22N4O2/c1-15(2)5-6-16(3)11-8-12(18-4)9(13)7-10(11)14-17/h7-8,10-11H,5-6,13H2,1-4H3
InChIKeyKAKBKLXUTRCRRM-UHFFFAOYSA-N
XLogP0.37
TPSA71.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(dimethylamino)ethyl]-6-methoxy-4-N-methyl-3-nitrosocyclohexa-1,5-diene-1,4-diamine?
The IUPAC name of 4-N-[2-(dimethylamino)ethyl]-6-methoxy-4-N-methyl-3-nitrosocyclohexa-1,5-diene-1,4-diamine (CID 163700291) is 4-N-[2-(dimethylamino)ethyl]-6-methoxy-4-N-methyl-3-nitrosocyclohexa-1,5-diene-1,4-diamine.
What is the SMILES notation for 4-N-[2-(dimethylamino)ethyl]-6-methoxy-4-N-methyl-3-nitrosocyclohexa-1,5-diene-1,4-diamine?
The canonical SMILES for 4-N-[2-(dimethylamino)ethyl]-6-methoxy-4-N-methyl-3-nitrosocyclohexa-1,5-diene-1,4-diamine is COC1=CC(N(C)CCN(C)C)C(N=O)C=C1N.
What is the InChIKey of 4-N-[2-(dimethylamino)ethyl]-6-methoxy-4-N-methyl-3-nitrosocyclohexa-1,5-diene-1,4-diamine?
The InChIKey is KAKBKLXUTRCRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2/c1-15(2)5-6-16(3)11-8-12(18-4)9(13)7-10(11)14-17/h7-8,10-11H,5-6,13H2,1-4H3.
What are the key properties of 4-N-[2-(dimethylamino)ethyl]-6-methoxy-4-N-methyl-3-nitrosocyclohexa-1,5-diene-1,4-diamine?
4-N-[2-(dimethylamino)ethyl]-6-methoxy-4-N-methyl-3-nitrosocyclohexa-1,5-diene-1,4-diamine has a molecular weight of 254.33 g/mol, XLogP of 0.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(dimethylamino)ethyl]-6-methoxy-4-N-methyl-3-nitrosocyclohexa-1,5-diene-1,4-diamine is sourced from PubChem (CID 163700291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).