2-[1-[amino-[(E)-but-2-enyl]amino]ethenyl]-N-methylaniline

C13H19N3 — CID 139471899

IUPAC2-[1-[amino-[(E)-but-2-enyl]amino]ethenyl]-N-methylaniline
SMILESC=C(c1ccccc1NC)N(N)C/C=C/C
InChIInChI=1S/C13H19N3/c1-4-5-10-16(14)11(2)12-8-6-7-9-13(12)15-3/h4-9,15H,2,10,14H2,1,3H3/b5-4+
InChIKeyRDNRPYVUWBFXGA-SNAWJCMRSA-N
MW217.32 g/mol
LogP2.45
Rot. Bonds5

About 2-[1-[amino-[(E)-but-2-enyl]amino]ethenyl]-N-methylaniline

2-[1-[amino-[(E)-but-2-enyl]amino]ethenyl]-N-methylaniline (PubChem CID 139471899) has the molecular formula C13H19N3 and a molecular weight of 217.32 g/mol. Its IUPAC name is 2-[1-[amino-[(E)-but-2-enyl]amino]ethenyl]-N-methylaniline.

Molecular Properties

Compound Name2-[1-[amino-[(E)-but-2-enyl]amino]ethenyl]-N-methylaniline
PubChem CID139471899
Molecular FormulaC13H19N3
Molecular Weight217.32 g/mol
Exact Mass217.16
IUPAC Name2-[1-[amino-[(E)-but-2-enyl]amino]ethenyl]-N-methylaniline
SMILESC=C(c1ccccc1NC)N(N)C/C=C/C
InChIInChI=1S/C13H19N3/c1-4-5-10-16(14)11(2)12-8-6-7-9-13(12)15-3/h4-9,15H,2,10,14H2,1,3H3/b5-4+
InChIKeyRDNRPYVUWBFXGA-SNAWJCMRSA-N
XLogP2.45
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.32
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[amino-[(E)-but-2-enyl]amino]ethenyl]-N-methylaniline?
The IUPAC name of 2-[1-[amino-[(E)-but-2-enyl]amino]ethenyl]-N-methylaniline (CID 139471899) is 2-[1-[amino-[(E)-but-2-enyl]amino]ethenyl]-N-methylaniline.
What is the SMILES notation for 2-[1-[amino-[(E)-but-2-enyl]amino]ethenyl]-N-methylaniline?
The canonical SMILES for 2-[1-[amino-[(E)-but-2-enyl]amino]ethenyl]-N-methylaniline is C=C(c1ccccc1NC)N(N)C/C=C/C.
What is the InChIKey of 2-[1-[amino-[(E)-but-2-enyl]amino]ethenyl]-N-methylaniline?
The InChIKey is RDNRPYVUWBFXGA-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H19N3/c1-4-5-10-16(14)11(2)12-8-6-7-9-13(12)15-3/h4-9,15H,2,10,14H2,1,3H3/b5-4+.
What are the key properties of 2-[1-[amino-[(E)-but-2-enyl]amino]ethenyl]-N-methylaniline?
2-[1-[amino-[(E)-but-2-enyl]amino]ethenyl]-N-methylaniline has a molecular weight of 217.32 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[amino-[(E)-but-2-enyl]amino]ethenyl]-N-methylaniline is sourced from PubChem (CID 139471899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).