1-N-methyl-1-N-(3-methylbut-2-enyl)benzene-1,2,4-triamine

C12H19N3 — CID 18335966

IUPAC1-N-methyl-1-N-(3-methylbut-2-enyl)benzene-1,2,4-triamine
SMILESCC(C)=CCN(C)c1ccc(N)cc1N
InChIInChI=1S/C12H19N3/c1-9(2)6-7-15(3)12-5-4-10(13)8-11(12)14/h4-6,8H,7,13-14H2,1-3H3
InChIKeyYISBWPPUBDBUOV-UHFFFAOYSA-N
MW205.30 g/mol
LogP2.25
Rot. Bonds3

About 1-N-methyl-1-N-(3-methylbut-2-enyl)benzene-1,2,4-triamine

1-N-methyl-1-N-(3-methylbut-2-enyl)benzene-1,2,4-triamine (PubChem CID 18335966) has the molecular formula C12H19N3 and a molecular weight of 205.30 g/mol. Its IUPAC name is 1-N-methyl-1-N-(3-methylbut-2-enyl)benzene-1,2,4-triamine.

Molecular Properties

Compound Name1-N-methyl-1-N-(3-methylbut-2-enyl)benzene-1,2,4-triamine
PubChem CID18335966
Molecular FormulaC12H19N3
Molecular Weight205.30 g/mol
Exact Mass205.16
IUPAC Name1-N-methyl-1-N-(3-methylbut-2-enyl)benzene-1,2,4-triamine
SMILESCC(C)=CCN(C)c1ccc(N)cc1N
InChIInChI=1S/C12H19N3/c1-9(2)6-7-15(3)12-5-4-10(13)8-11(12)14/h4-6,8H,7,13-14H2,1-3H3
InChIKeyYISBWPPUBDBUOV-UHFFFAOYSA-N
XLogP2.25
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N-methyl-1-N-(3-methylbut-2-enyl)benzene-1,2,4-triamine?
The IUPAC name of 1-N-methyl-1-N-(3-methylbut-2-enyl)benzene-1,2,4-triamine (CID 18335966) is 1-N-methyl-1-N-(3-methylbut-2-enyl)benzene-1,2,4-triamine.
What is the SMILES notation for 1-N-methyl-1-N-(3-methylbut-2-enyl)benzene-1,2,4-triamine?
The canonical SMILES for 1-N-methyl-1-N-(3-methylbut-2-enyl)benzene-1,2,4-triamine is CC(C)=CCN(C)c1ccc(N)cc1N.
What is the InChIKey of 1-N-methyl-1-N-(3-methylbut-2-enyl)benzene-1,2,4-triamine?
The InChIKey is YISBWPPUBDBUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3/c1-9(2)6-7-15(3)12-5-4-10(13)8-11(12)14/h4-6,8H,7,13-14H2,1-3H3.
What are the key properties of 1-N-methyl-1-N-(3-methylbut-2-enyl)benzene-1,2,4-triamine?
1-N-methyl-1-N-(3-methylbut-2-enyl)benzene-1,2,4-triamine has a molecular weight of 205.30 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-methyl-1-N-(3-methylbut-2-enyl)benzene-1,2,4-triamine is sourced from PubChem (CID 18335966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).