N-[(E)-2-(4-methylphenyl)ethylideneamino]prop-2-yn-1-amine

C12H14N2 — CID 44561750

IUPACN-[(E)-2-(4-methylphenyl)ethylideneamino]prop-2-yn-1-amine
SMILESC#CCN/N=C/Cc1ccc(C)cc1
InChIInChI=1S/C12H14N2/c1-3-9-13-14-10-8-12-6-4-11(2)5-7-12/h1,4-7,10,13H,8-9H2,2H3/b14-10+
InChIKeyFGUQUGXGBIPPCO-GXDHUFHOSA-N
MW186.26 g/mol
LogP1.75
Rot. Bonds4

About N-[(E)-2-(4-methylphenyl)ethylideneamino]prop-2-yn-1-amine

N-[(E)-2-(4-methylphenyl)ethylideneamino]prop-2-yn-1-amine (PubChem CID 44561750) has the molecular formula C12H14N2 and a molecular weight of 186.26 g/mol. Its IUPAC name is N-[(E)-2-(4-methylphenyl)ethylideneamino]prop-2-yn-1-amine.

Molecular Properties

Compound NameN-[(E)-2-(4-methylphenyl)ethylideneamino]prop-2-yn-1-amine
PubChem CID44561750
Molecular FormulaC12H14N2
Molecular Weight186.26 g/mol
Exact Mass186.12
IUPAC NameN-[(E)-2-(4-methylphenyl)ethylideneamino]prop-2-yn-1-amine
SMILESC#CCN/N=C/Cc1ccc(C)cc1
InChIInChI=1S/C12H14N2/c1-3-9-13-14-10-8-12-6-4-11(2)5-7-12/h1,4-7,10,13H,8-9H2,2H3/b14-10+
InChIKeyFGUQUGXGBIPPCO-GXDHUFHOSA-N
XLogP1.75
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.26
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-2-(4-methylphenyl)ethylideneamino]prop-2-yn-1-amine?
The IUPAC name of N-[(E)-2-(4-methylphenyl)ethylideneamino]prop-2-yn-1-amine (CID 44561750) is N-[(E)-2-(4-methylphenyl)ethylideneamino]prop-2-yn-1-amine.
What is the SMILES notation for N-[(E)-2-(4-methylphenyl)ethylideneamino]prop-2-yn-1-amine?
The canonical SMILES for N-[(E)-2-(4-methylphenyl)ethylideneamino]prop-2-yn-1-amine is C#CCN/N=C/Cc1ccc(C)cc1.
What is the InChIKey of N-[(E)-2-(4-methylphenyl)ethylideneamino]prop-2-yn-1-amine?
The InChIKey is FGUQUGXGBIPPCO-GXDHUFHOSA-N. The full InChI is InChI=1S/C12H14N2/c1-3-9-13-14-10-8-12-6-4-11(2)5-7-12/h1,4-7,10,13H,8-9H2,2H3/b14-10+.
What are the key properties of N-[(E)-2-(4-methylphenyl)ethylideneamino]prop-2-yn-1-amine?
N-[(E)-2-(4-methylphenyl)ethylideneamino]prop-2-yn-1-amine has a molecular weight of 186.26 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2-(4-methylphenyl)ethylideneamino]prop-2-yn-1-amine is sourced from PubChem (CID 44561750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).