2-(3-ethynylphenyl)-2-[methyl(methylamino)amino]-1-phenylethanimine

C18H19N3 — CID 143838825

IUPAC2-(3-ethynylphenyl)-2-[methyl(methylamino)amino]-1-phenylethanimine
SMILES[H]/N=C(\c1ccccc1)C(c1cccc(C#C)c1)N(C)NC
InChIInChI=1S/C18H19N3/c1-4-14-9-8-12-16(13-14)18(21(3)20-2)17(19)15-10-6-5-7-11-15/h1,5-13,18-20H,2-3H3/b19-17+
InChIKeyGASKPWCKIDKPMO-HTXNQAPBSA-N
MW277.37 g/mol
LogP2.84
Rot. Bonds5

About 2-(3-ethynylphenyl)-2-[methyl(methylamino)amino]-1-phenylethanimine

2-(3-ethynylphenyl)-2-[methyl(methylamino)amino]-1-phenylethanimine (PubChem CID 143838825) has the molecular formula C18H19N3 and a molecular weight of 277.37 g/mol. Its IUPAC name is 2-(3-ethynylphenyl)-2-[methyl(methylamino)amino]-1-phenylethanimine.

Molecular Properties

Compound Name2-(3-ethynylphenyl)-2-[methyl(methylamino)amino]-1-phenylethanimine
PubChem CID143838825
Molecular FormulaC18H19N3
Molecular Weight277.37 g/mol
Exact Mass277.16
IUPAC Name2-(3-ethynylphenyl)-2-[methyl(methylamino)amino]-1-phenylethanimine
SMILES[H]/N=C(\c1ccccc1)C(c1cccc(C#C)c1)N(C)NC
InChIInChI=1S/C18H19N3/c1-4-14-9-8-12-16(13-14)18(21(3)20-2)17(19)15-10-6-5-7-11-15/h1,5-13,18-20H,2-3H3/b19-17+
InChIKeyGASKPWCKIDKPMO-HTXNQAPBSA-N
XLogP2.84
TPSA39.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 2-(3-ethynylphenyl)-2-[methyl(methylamino)amino]-1-phenylethanimine?
The IUPAC name of 2-(3-ethynylphenyl)-2-[methyl(methylamino)amino]-1-phenylethanimine (CID 143838825) is 2-(3-ethynylphenyl)-2-[methyl(methylamino)amino]-1-phenylethanimine.
What is the SMILES notation for 2-(3-ethynylphenyl)-2-[methyl(methylamino)amino]-1-phenylethanimine?
The canonical SMILES for 2-(3-ethynylphenyl)-2-[methyl(methylamino)amino]-1-phenylethanimine is [H]/N=C(\c1ccccc1)C(c1cccc(C#C)c1)N(C)NC.
What is the InChIKey of 2-(3-ethynylphenyl)-2-[methyl(methylamino)amino]-1-phenylethanimine?
The InChIKey is GASKPWCKIDKPMO-HTXNQAPBSA-N. The full InChI is InChI=1S/C18H19N3/c1-4-14-9-8-12-16(13-14)18(21(3)20-2)17(19)15-10-6-5-7-11-15/h1,5-13,18-20H,2-3H3/b19-17+.
What are the key properties of 2-(3-ethynylphenyl)-2-[methyl(methylamino)amino]-1-phenylethanimine?
2-(3-ethynylphenyl)-2-[methyl(methylamino)amino]-1-phenylethanimine has a molecular weight of 277.37 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethynylphenyl)-2-[methyl(methylamino)amino]-1-phenylethanimine is sourced from PubChem (CID 143838825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).