2-N-methyl-2-N-[(E)-4-[methyl(propyl)amino]but-2-enyl]benzene-1,2,4-triamine

C15H26N4 — CID 18737039

IUPAC2-N-methyl-2-N-[(E)-4-[methyl(propyl)amino]but-2-enyl]benzene-1,2,4-triamine
SMILESCCCN(C)C/C=C/CN(C)c1cc(N)ccc1N
InChIInChI=1S/C15H26N4/c1-4-9-18(2)10-5-6-11-19(3)15-12-13(16)7-8-14(15)17/h5-8,12H,4,9-11,16-17H2,1-3H3/b6-5+
InChIKeyOVUDBBJZZXSDFR-AATRIKPKSA-N
MW262.40 g/mol
LogP2.19
Rot. Bonds7

About 2-N-methyl-2-N-[(E)-4-[methyl(propyl)amino]but-2-enyl]benzene-1,2,4-triamine

2-N-methyl-2-N-[(E)-4-[methyl(propyl)amino]but-2-enyl]benzene-1,2,4-triamine (PubChem CID 18737039) has the molecular formula C15H26N4 and a molecular weight of 262.40 g/mol. Its IUPAC name is 2-N-methyl-2-N-[(E)-4-[methyl(propyl)amino]but-2-enyl]benzene-1,2,4-triamine.

Molecular Properties

Compound Name2-N-methyl-2-N-[(E)-4-[methyl(propyl)amino]but-2-enyl]benzene-1,2,4-triamine
PubChem CID18737039
Molecular FormulaC15H26N4
Molecular Weight262.40 g/mol
Exact Mass262.22
IUPAC Name2-N-methyl-2-N-[(E)-4-[methyl(propyl)amino]but-2-enyl]benzene-1,2,4-triamine
SMILESCCCN(C)C/C=C/CN(C)c1cc(N)ccc1N
InChIInChI=1S/C15H26N4/c1-4-9-18(2)10-5-6-11-19(3)15-12-13(16)7-8-14(15)17/h5-8,12H,4,9-11,16-17H2,1-3H3/b6-5+
InChIKeyOVUDBBJZZXSDFR-AATRIKPKSA-N
XLogP2.19
TPSA58.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 2-N-methyl-2-N-[(E)-4-[methyl(propyl)amino]but-2-enyl]benzene-1,2,4-triamine?
The IUPAC name of 2-N-methyl-2-N-[(E)-4-[methyl(propyl)amino]but-2-enyl]benzene-1,2,4-triamine (CID 18737039) is 2-N-methyl-2-N-[(E)-4-[methyl(propyl)amino]but-2-enyl]benzene-1,2,4-triamine.
What is the SMILES notation for 2-N-methyl-2-N-[(E)-4-[methyl(propyl)amino]but-2-enyl]benzene-1,2,4-triamine?
The canonical SMILES for 2-N-methyl-2-N-[(E)-4-[methyl(propyl)amino]but-2-enyl]benzene-1,2,4-triamine is CCCN(C)C/C=C/CN(C)c1cc(N)ccc1N.
What is the InChIKey of 2-N-methyl-2-N-[(E)-4-[methyl(propyl)amino]but-2-enyl]benzene-1,2,4-triamine?
The InChIKey is OVUDBBJZZXSDFR-AATRIKPKSA-N. The full InChI is InChI=1S/C15H26N4/c1-4-9-18(2)10-5-6-11-19(3)15-12-13(16)7-8-14(15)17/h5-8,12H,4,9-11,16-17H2,1-3H3/b6-5+.
What are the key properties of 2-N-methyl-2-N-[(E)-4-[methyl(propyl)amino]but-2-enyl]benzene-1,2,4-triamine?
2-N-methyl-2-N-[(E)-4-[methyl(propyl)amino]but-2-enyl]benzene-1,2,4-triamine has a molecular weight of 262.40 g/mol, XLogP of 2.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-methyl-2-N-[(E)-4-[methyl(propyl)amino]but-2-enyl]benzene-1,2,4-triamine is sourced from PubChem (CID 18737039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).