4-amino-3-(cyclopropyliminomethyl)-5-methylbenzaldehyde;ethane;2-[2-(5-ethyl-2-fluorophenyl)-3-methyl-6-[2-(methylamino)-1-phenylethyl]-4-pyridinyl]propan-1-ol;ethynamine

C44H60FN5O2 — CID 169234273

IUPAC4-amino-3-(cyclopropyliminomethyl)-5-methylbenzaldehyde;ethane;2-[2-(5-ethyl-2-fluorophenyl)-3-methyl-6-[2-(methylamino)-1-phenylethyl]-4-pyridinyl]propan-1-ol;ethynamine
SMILESC#CN.CC.CC.CCc1ccc(F)c(-c2nc(C(CNC)c3ccccc3)cc(C(C)CO)c2C)c1.Cc1cc(C=O)cc(/C=N/C2CC2)c1N
InChIInChI=1S/C26H31FN2O.C12H14N2O.C2H3N.2C2H6/c1-5-19-11-12-24(27)22(13-19)26-18(3)21(17(2)16-30)14-25(29-26)23(15-28-4)20-9-7-6-8-10-20;1-8-4-9(7-15)5-10(12(8)13)6-14-11-2-3-11;1-2-3;2*1-2/h6-14,17,23,28,30H,5,15-16H2,1-4H3;4-7,11H,2-3,13H2,1H3;1H,3H2;2*1-2H3/b;14-6+;;;
InChIKeyAVNOZRDADFDTAF-YCMUMIQFSA-N
MW710.00 g/mol
LogP8.76
Rot. Bonds11

About 4-amino-3-(cyclopropyliminomethyl)-5-methylbenzaldehyde;ethane;2-[2-(5-ethyl-2-fluorophenyl)-3-methyl-6-[2-(methylamino)-1-phenylethyl]-4-pyridinyl]propan-1-ol;ethynamine

4-amino-3-(cyclopropyliminomethyl)-5-methylbenzaldehyde;ethane;2-[2-(5-ethyl-2-fluorophenyl)-3-methyl-6-[2-(methylamino)-1-phenylethyl]-4-pyridinyl]propan-1-ol;ethynamine (PubChem CID 169234273) has the molecular formula C44H60FN5O2 and a molecular weight of 710.00 g/mol. Its IUPAC name is 4-amino-3-(cyclopropyliminomethyl)-5-methylbenzaldehyde;ethane;2-[2-(5-ethyl-2-fluorophenyl)-3-methyl-6-[2-(methylamino)-1-phenylethyl]-4-pyridinyl]propan-1-ol;ethynamine.

Molecular Properties

Compound Name4-amino-3-(cyclopropyliminomethyl)-5-methylbenzaldehyde;ethane;2-[2-(5-ethyl-2-fluorophenyl)-3-methyl-6-[2-(methylamino)-1-phenylethyl]-4-pyridinyl]propan-1-ol;ethynamine
PubChem CID169234273
Molecular FormulaC44H60FN5O2
Molecular Weight710.00 g/mol
Exact Mass709.47
IUPAC Name4-amino-3-(cyclopropyliminomethyl)-5-methylbenzaldehyde;ethane;2-[2-(5-ethyl-2-fluorophenyl)-3-methyl-6-[2-(methylamino)-1-phenylethyl]-4-pyridinyl]propan-1-ol;ethynamine
SMILESC#CN.CC.CC.CCc1ccc(F)c(-c2nc(C(CNC)c3ccccc3)cc(C(C)CO)c2C)c1.Cc1cc(C=O)cc(/C=N/C2CC2)c1N
InChIInChI=1S/C26H31FN2O.C12H14N2O.C2H3N.2C2H6/c1-5-19-11-12-24(27)22(13-19)26-18(3)21(17(2)16-30)14-25(29-26)23(15-28-4)20-9-7-6-8-10-20;1-8-4-9(7-15)5-10(12(8)13)6-14-11-2-3-11;1-2-3;2*1-2/h6-14,17,23,28,30H,5,15-16H2,1-4H3;4-7,11H,2-3,13H2,1H3;1H,3H2;2*1-2H3/b;14-6+;;;
InChIKeyAVNOZRDADFDTAF-YCMUMIQFSA-N
XLogP8.76
TPSA126.62 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.00
LogP ≤ 58.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(cyclopropyliminomethyl)-5-methylbenzaldehyde;ethane;2-[2-(5-ethyl-2-fluorophenyl)-3-methyl-6-[2-(methylamino)-1-phenylethyl]-4-pyridinyl]propan-1-ol;ethynamine?
The IUPAC name of 4-amino-3-(cyclopropyliminomethyl)-5-methylbenzaldehyde;ethane;2-[2-(5-ethyl-2-fluorophenyl)-3-methyl-6-[2-(methylamino)-1-phenylethyl]-4-pyridinyl]propan-1-ol;ethynamine (CID 169234273) is 4-amino-3-(cyclopropyliminomethyl)-5-methylbenzaldehyde;ethane;2-[2-(5-ethyl-2-fluorophenyl)-3-methyl-6-[2-(methylamino)-1-phenylethyl]-4-pyridinyl]propan-1-ol;ethynamine.
What is the SMILES notation for 4-amino-3-(cyclopropyliminomethyl)-5-methylbenzaldehyde;ethane;2-[2-(5-ethyl-2-fluorophenyl)-3-methyl-6-[2-(methylamino)-1-phenylethyl]-4-pyridinyl]propan-1-ol;ethynamine?
The canonical SMILES for 4-amino-3-(cyclopropyliminomethyl)-5-methylbenzaldehyde;ethane;2-[2-(5-ethyl-2-fluorophenyl)-3-methyl-6-[2-(methylamino)-1-phenylethyl]-4-pyridinyl]propan-1-ol;ethynamine is C#CN.CC.CC.CCc1ccc(F)c(-c2nc(C(CNC)c3ccccc3)cc(C(C)CO)c2C)c1.Cc1cc(C=O)cc(/C=N/C2CC2)c1N.
What is the InChIKey of 4-amino-3-(cyclopropyliminomethyl)-5-methylbenzaldehyde;ethane;2-[2-(5-ethyl-2-fluorophenyl)-3-methyl-6-[2-(methylamino)-1-phenylethyl]-4-pyridinyl]propan-1-ol;ethynamine?
The InChIKey is AVNOZRDADFDTAF-YCMUMIQFSA-N. The full InChI is InChI=1S/C26H31FN2O.C12H14N2O.C2H3N.2C2H6/c1-5-19-11-12-24(27)22(13-19)26-18(3)21(17(2)16-30)14-25(29-26)23(15-28-4)20-9-7-6-8-10-20;1-8-4-9(7-15)5-10(12(8)13)6-14-11-2-3-11;1-2-3;2*1-2/h6-14,17,23,28,30H,5,15-16H2,1-4H3;4-7,11H,2-3,13H2,1H3;1H,3H2;2*1-2H3/b;14-6+;;;.
What are the key properties of 4-amino-3-(cyclopropyliminomethyl)-5-methylbenzaldehyde;ethane;2-[2-(5-ethyl-2-fluorophenyl)-3-methyl-6-[2-(methylamino)-1-phenylethyl]-4-pyridinyl]propan-1-ol;ethynamine?
4-amino-3-(cyclopropyliminomethyl)-5-methylbenzaldehyde;ethane;2-[2-(5-ethyl-2-fluorophenyl)-3-methyl-6-[2-(methylamino)-1-phenylethyl]-4-pyridinyl]propan-1-ol;ethynamine has a molecular weight of 710.00 g/mol, XLogP of 8.76, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(cyclopropyliminomethyl)-5-methylbenzaldehyde;ethane;2-[2-(5-ethyl-2-fluorophenyl)-3-methyl-6-[2-(methylamino)-1-phenylethyl]-4-pyridinyl]propan-1-ol;ethynamine is sourced from PubChem (CID 169234273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).