acetylene;ethane;2-(methylamino)benzaldehyde;1,4-xylene

C22H29NO — CID 143924722

IUPACacetylene;ethane;2-(methylamino)benzaldehyde;1,4-xylene
SMILESC#C.C#C.CC.CNc1ccccc1C=O.Cc1ccc(C)cc1
InChIInChI=1S/C8H9NO.C8H10.C2H6.2C2H2/c1-9-8-5-3-2-4-7(8)6-10;1-7-3-5-8(2)6-4-7;3*1-2/h2-6,9H,1H3;3-6H,1-2H3;1-2H3;2*1-2H
InChIKeyQDZYGIZJQNYBKI-UHFFFAOYSA-N
MW323.48 g/mol
LogP5.37
Rot. Bonds2

About acetylene;ethane;2-(methylamino)benzaldehyde;1,4-xylene

acetylene;ethane;2-(methylamino)benzaldehyde;1,4-xylene (PubChem CID 143924722) has the molecular formula C22H29NO and a molecular weight of 323.48 g/mol. Its IUPAC name is acetylene;ethane;2-(methylamino)benzaldehyde;1,4-xylene.

Molecular Properties

Compound Nameacetylene;ethane;2-(methylamino)benzaldehyde;1,4-xylene
PubChem CID143924722
Molecular FormulaC22H29NO
Molecular Weight323.48 g/mol
Exact Mass323.22
IUPAC Nameacetylene;ethane;2-(methylamino)benzaldehyde;1,4-xylene
SMILESC#C.C#C.CC.CNc1ccccc1C=O.Cc1ccc(C)cc1
InChIInChI=1S/C8H9NO.C8H10.C2H6.2C2H2/c1-9-8-5-3-2-4-7(8)6-10;1-7-3-5-8(2)6-4-7;3*1-2/h2-6,9H,1H3;3-6H,1-2H3;1-2H3;2*1-2H
InChIKeyQDZYGIZJQNYBKI-UHFFFAOYSA-N
XLogP5.37
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.48
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetylene;ethane;2-(methylamino)benzaldehyde;1,4-xylene?
The IUPAC name of acetylene;ethane;2-(methylamino)benzaldehyde;1,4-xylene (CID 143924722) is acetylene;ethane;2-(methylamino)benzaldehyde;1,4-xylene.
What is the SMILES notation for acetylene;ethane;2-(methylamino)benzaldehyde;1,4-xylene?
The canonical SMILES for acetylene;ethane;2-(methylamino)benzaldehyde;1,4-xylene is C#C.C#C.CC.CNc1ccccc1C=O.Cc1ccc(C)cc1.
What is the InChIKey of acetylene;ethane;2-(methylamino)benzaldehyde;1,4-xylene?
The InChIKey is QDZYGIZJQNYBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO.C8H10.C2H6.2C2H2/c1-9-8-5-3-2-4-7(8)6-10;1-7-3-5-8(2)6-4-7;3*1-2/h2-6,9H,1H3;3-6H,1-2H3;1-2H3;2*1-2H.
What are the key properties of acetylene;ethane;2-(methylamino)benzaldehyde;1,4-xylene?
acetylene;ethane;2-(methylamino)benzaldehyde;1,4-xylene has a molecular weight of 323.48 g/mol, XLogP of 5.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;ethane;2-(methylamino)benzaldehyde;1,4-xylene is sourced from PubChem (CID 143924722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).