3-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine

C12H22N4O — CID 141403331

IUPAC3-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine
SMILESCNc1cc(OC)c(N)c(CCN(C)C)c1N
InChIInChI=1S/C12H22N4O/c1-15-9-7-10(17-4)12(14)8(11(9)13)5-6-16(2)3/h7,15H,5-6,13-14H2,1-4H3
InChIKeyLZOYOMJPNZZRBZ-UHFFFAOYSA-N
MW238.33 g/mol
LogP1.01
Rot. Bonds5

About 3-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine

3-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine (PubChem CID 141403331) has the molecular formula C12H22N4O and a molecular weight of 238.33 g/mol. Its IUPAC name is 3-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine.

Molecular Properties

Compound Name3-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine
PubChem CID141403331
Molecular FormulaC12H22N4O
Molecular Weight238.33 g/mol
Exact Mass238.18
IUPAC Name3-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine
SMILESCNc1cc(OC)c(N)c(CCN(C)C)c1N
InChIInChI=1S/C12H22N4O/c1-15-9-7-10(17-4)12(14)8(11(9)13)5-6-16(2)3/h7,15H,5-6,13-14H2,1-4H3
InChIKeyLZOYOMJPNZZRBZ-UHFFFAOYSA-N
XLogP1.01
TPSA76.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine?
The IUPAC name of 3-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine (CID 141403331) is 3-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine.
What is the SMILES notation for 3-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine?
The canonical SMILES for 3-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine is CNc1cc(OC)c(N)c(CCN(C)C)c1N.
What is the InChIKey of 3-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine?
The InChIKey is LZOYOMJPNZZRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O/c1-15-9-7-10(17-4)12(14)8(11(9)13)5-6-16(2)3/h7,15H,5-6,13-14H2,1-4H3.
What are the key properties of 3-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine?
3-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine has a molecular weight of 238.33 g/mol, XLogP of 1.01, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine is sourced from PubChem (CID 141403331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).