4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methylcyclohexa-1,3-diene-1,4-diamine

C12H23N3O — CID 144631176

IUPAC4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methylcyclohexa-1,3-diene-1,4-diamine
SMILESCOC1=C(N)CCC(N(C)CCN(C)C)=C1
InChIInChI=1S/C12H23N3O/c1-14(2)7-8-15(3)10-5-6-11(13)12(9-10)16-4/h9H,5-8,13H2,1-4H3
InChIKeyORUXMUYILJZTEV-UHFFFAOYSA-N
MW225.34 g/mol
LogP0.97
Rot. Bonds5

About 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methylcyclohexa-1,3-diene-1,4-diamine

4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methylcyclohexa-1,3-diene-1,4-diamine (PubChem CID 144631176) has the molecular formula C12H23N3O and a molecular weight of 225.34 g/mol. Its IUPAC name is 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methylcyclohexa-1,3-diene-1,4-diamine.

Molecular Properties

Compound Name4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methylcyclohexa-1,3-diene-1,4-diamine
PubChem CID144631176
Molecular FormulaC12H23N3O
Molecular Weight225.34 g/mol
Exact Mass225.18
IUPAC Name4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methylcyclohexa-1,3-diene-1,4-diamine
SMILESCOC1=C(N)CCC(N(C)CCN(C)C)=C1
InChIInChI=1S/C12H23N3O/c1-14(2)7-8-15(3)10-5-6-11(13)12(9-10)16-4/h9H,5-8,13H2,1-4H3
InChIKeyORUXMUYILJZTEV-UHFFFAOYSA-N
XLogP0.97
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 19047176
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N'-(4-methoxycyclohexa-1,3-dien-1-yl)-N-methylethane-1,2-diamine
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2-[(4-Methoxycyclohexa-1,3-dien-1-yl)amino]ethyl-methylazanide
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1-[(2E,5E)-6-methoxyocta-2,5,7-trien-2-yl]piperazine
CID 142202931
N'-cyclohexa-1,3-dien-1-yl-N,N'-dimethylethane-1,2-diamine;ethane;N'-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl]-N,N'-dimethylethane-1,2-diamine
CID 142389273
4-N-[3-[2-(dimethylamino)ethyl-methylamino]butyl]-2-methoxy-4-N-methylcyclohexa-1,3-diene-1,4-diamine
CID 144365882

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methylcyclohexa-1,3-diene-1,4-diamine?
The IUPAC name of 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methylcyclohexa-1,3-diene-1,4-diamine (CID 144631176) is 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methylcyclohexa-1,3-diene-1,4-diamine.
What is the SMILES notation for 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methylcyclohexa-1,3-diene-1,4-diamine?
The canonical SMILES for 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methylcyclohexa-1,3-diene-1,4-diamine is COC1=C(N)CCC(N(C)CCN(C)C)=C1.
What is the InChIKey of 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methylcyclohexa-1,3-diene-1,4-diamine?
The InChIKey is ORUXMUYILJZTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O/c1-14(2)7-8-15(3)10-5-6-11(13)12(9-10)16-4/h9H,5-8,13H2,1-4H3.
What are the key properties of 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methylcyclohexa-1,3-diene-1,4-diamine?
4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methylcyclohexa-1,3-diene-1,4-diamine has a molecular weight of 225.34 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methylcyclohexa-1,3-diene-1,4-diamine is sourced from PubChem (CID 144631176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).