4-(2-isocyanatophenyl)-N-methylbut-3-en-1-amine

C12H14N2O — CID 170495852

IUPAC4-(2-isocyanatophenyl)-N-methylbut-3-en-1-amine
SMILESCNCCC=Cc1ccccc1N=C=O
InChIInChI=1S/C12H14N2O/c1-13-9-5-4-7-11-6-2-3-8-12(11)14-10-15/h2-4,6-8,13H,5,9H2,1H3
InChIKeyXUQTWMMBKIXCBI-UHFFFAOYSA-N
MW202.26 g/mol
LogP2.28
Rot. Bonds5

About 4-(2-isocyanatophenyl)-N-methylbut-3-en-1-amine

4-(2-isocyanatophenyl)-N-methylbut-3-en-1-amine (PubChem CID 170495852) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is 4-(2-isocyanatophenyl)-N-methylbut-3-en-1-amine.

Molecular Properties

Compound Name4-(2-isocyanatophenyl)-N-methylbut-3-en-1-amine
PubChem CID170495852
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name4-(2-isocyanatophenyl)-N-methylbut-3-en-1-amine
SMILESCNCCC=Cc1ccccc1N=C=O
InChIInChI=1S/C12H14N2O/c1-13-9-5-4-7-11-6-2-3-8-12(11)14-10-15/h2-4,6-8,13H,5,9H2,1H3
InChIKeyXUQTWMMBKIXCBI-UHFFFAOYSA-N
XLogP2.28
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-isocyanatophenyl)-N-methylbut-3-en-1-amine?
The IUPAC name of 4-(2-isocyanatophenyl)-N-methylbut-3-en-1-amine (CID 170495852) is 4-(2-isocyanatophenyl)-N-methylbut-3-en-1-amine.
What is the SMILES notation for 4-(2-isocyanatophenyl)-N-methylbut-3-en-1-amine?
The canonical SMILES for 4-(2-isocyanatophenyl)-N-methylbut-3-en-1-amine is CNCCC=Cc1ccccc1N=C=O.
What is the InChIKey of 4-(2-isocyanatophenyl)-N-methylbut-3-en-1-amine?
The InChIKey is XUQTWMMBKIXCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O/c1-13-9-5-4-7-11-6-2-3-8-12(11)14-10-15/h2-4,6-8,13H,5,9H2,1H3.
What are the key properties of 4-(2-isocyanatophenyl)-N-methylbut-3-en-1-amine?
4-(2-isocyanatophenyl)-N-methylbut-3-en-1-amine has a molecular weight of 202.26 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-isocyanatophenyl)-N-methylbut-3-en-1-amine is sourced from PubChem (CID 170495852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).