3-methoxy-1-N-methylbenzene-1,2,4-triamine

C8H13N3O — CID 141404394

IUPAC3-methoxy-1-N-methylbenzene-1,2,4-triamine
SMILESCNc1ccc(N)c(OC)c1N
InChIInChI=1S/C8H13N3O/c1-11-6-4-3-5(9)8(12-2)7(6)10/h3-4,11H,9-10H2,1-2H3
InChIKeyUXJBRKWDZRQZDK-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.90
Rot. Bonds2

About 3-methoxy-1-N-methylbenzene-1,2,4-triamine

3-methoxy-1-N-methylbenzene-1,2,4-triamine (PubChem CID 141404394) has the molecular formula C8H13N3O and a molecular weight of 167.21 g/mol. Its IUPAC name is 3-methoxy-1-N-methylbenzene-1,2,4-triamine.

Molecular Properties

Compound Name3-methoxy-1-N-methylbenzene-1,2,4-triamine
PubChem CID141404394
Molecular FormulaC8H13N3O
Molecular Weight167.21 g/mol
Exact Mass167.11
IUPAC Name3-methoxy-1-N-methylbenzene-1,2,4-triamine
SMILESCNc1ccc(N)c(OC)c1N
InChIInChI=1S/C8H13N3O/c1-11-6-4-3-5(9)8(12-2)7(6)10/h3-4,11H,9-10H2,1-2H3
InChIKeyUXJBRKWDZRQZDK-UHFFFAOYSA-N
XLogP0.90
TPSA73.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-methoxy-1-N-methylbenzene-1,2,4-triamine?
The IUPAC name of 3-methoxy-1-N-methylbenzene-1,2,4-triamine (CID 141404394) is 3-methoxy-1-N-methylbenzene-1,2,4-triamine.
What is the SMILES notation for 3-methoxy-1-N-methylbenzene-1,2,4-triamine?
The canonical SMILES for 3-methoxy-1-N-methylbenzene-1,2,4-triamine is CNc1ccc(N)c(OC)c1N.
What is the InChIKey of 3-methoxy-1-N-methylbenzene-1,2,4-triamine?
The InChIKey is UXJBRKWDZRQZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O/c1-11-6-4-3-5(9)8(12-2)7(6)10/h3-4,11H,9-10H2,1-2H3.
What are the key properties of 3-methoxy-1-N-methylbenzene-1,2,4-triamine?
3-methoxy-1-N-methylbenzene-1,2,4-triamine has a molecular weight of 167.21 g/mol, XLogP of 0.90, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1-N-methylbenzene-1,2,4-triamine is sourced from PubChem (CID 141404394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).