N-[(E)-2-(3-methoxyphenyl)ethylideneamino]prop-2-yn-1-amine

C12H14N2O — CID 44561604

IUPACN-[(E)-2-(3-methoxyphenyl)ethylideneamino]prop-2-yn-1-amine
SMILESC#CCN/N=C/Cc1cccc(OC)c1
InChIInChI=1S/C12H14N2O/c1-3-8-13-14-9-7-11-5-4-6-12(10-11)15-2/h1,4-6,9-10,13H,7-8H2,2H3/b14-9+
InChIKeyUAGAEUUXUYRFFP-NTEUORMPSA-N
MW202.26 g/mol
LogP1.45
Rot. Bonds5

About N-[(E)-2-(3-methoxyphenyl)ethylideneamino]prop-2-yn-1-amine

N-[(E)-2-(3-methoxyphenyl)ethylideneamino]prop-2-yn-1-amine (PubChem CID 44561604) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is N-[(E)-2-(3-methoxyphenyl)ethylideneamino]prop-2-yn-1-amine.

Molecular Properties

Compound NameN-[(E)-2-(3-methoxyphenyl)ethylideneamino]prop-2-yn-1-amine
PubChem CID44561604
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC NameN-[(E)-2-(3-methoxyphenyl)ethylideneamino]prop-2-yn-1-amine
SMILESC#CCN/N=C/Cc1cccc(OC)c1
InChIInChI=1S/C12H14N2O/c1-3-8-13-14-9-7-11-5-4-6-12(10-11)15-2/h1,4-6,9-10,13H,7-8H2,2H3/b14-9+
InChIKeyUAGAEUUXUYRFFP-NTEUORMPSA-N
XLogP1.45
TPSA33.62 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 ≤ 51.45
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': '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-(3-methoxyphenyl)ethylideneamino]prop-2-yn-1-amine?
The IUPAC name of N-[(E)-2-(3-methoxyphenyl)ethylideneamino]prop-2-yn-1-amine (CID 44561604) is N-[(E)-2-(3-methoxyphenyl)ethylideneamino]prop-2-yn-1-amine.
What is the SMILES notation for N-[(E)-2-(3-methoxyphenyl)ethylideneamino]prop-2-yn-1-amine?
The canonical SMILES for N-[(E)-2-(3-methoxyphenyl)ethylideneamino]prop-2-yn-1-amine is C#CCN/N=C/Cc1cccc(OC)c1.
What is the InChIKey of N-[(E)-2-(3-methoxyphenyl)ethylideneamino]prop-2-yn-1-amine?
The InChIKey is UAGAEUUXUYRFFP-NTEUORMPSA-N. The full InChI is InChI=1S/C12H14N2O/c1-3-8-13-14-9-7-11-5-4-6-12(10-11)15-2/h1,4-6,9-10,13H,7-8H2,2H3/b14-9+.
What are the key properties of N-[(E)-2-(3-methoxyphenyl)ethylideneamino]prop-2-yn-1-amine?
N-[(E)-2-(3-methoxyphenyl)ethylideneamino]prop-2-yn-1-amine has a molecular weight of 202.26 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2-(3-methoxyphenyl)ethylideneamino]prop-2-yn-1-amine is sourced from PubChem (CID 44561604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).