4-[bis(prop-2-ynyl)amino]benzaldehyde

C13H11NO — CID 57343447

IUPAC4-[bis(prop-2-ynyl)amino]benzaldehyde
SMILESC#CCN(CC#C)c1ccc(C=O)cc1
InChIInChI=1S/C13H11NO/c1-3-9-14(10-4-2)13-7-5-12(11-15)6-8-13/h1-2,5-8,11H,9-10H2
InChIKeyNMZWIUFQVGOTPD-UHFFFAOYSA-N
MW197.24 g/mol
LogP1.57
Rot. Bonds4

About 4-[bis(prop-2-ynyl)amino]benzaldehyde

4-[bis(prop-2-ynyl)amino]benzaldehyde (PubChem CID 57343447) has the molecular formula C13H11NO and a molecular weight of 197.24 g/mol. Its IUPAC name is 4-[bis(prop-2-ynyl)amino]benzaldehyde.

Molecular Properties

Compound Name4-[bis(prop-2-ynyl)amino]benzaldehyde
PubChem CID57343447
Molecular FormulaC13H11NO
Molecular Weight197.24 g/mol
Exact Mass197.08
IUPAC Name4-[bis(prop-2-ynyl)amino]benzaldehyde
SMILESC#CCN(CC#C)c1ccc(C=O)cc1
InChIInChI=1S/C13H11NO/c1-3-9-14(10-4-2)13-7-5-12(11-15)6-8-13/h1-2,5-8,11H,9-10H2
InChIKeyNMZWIUFQVGOTPD-UHFFFAOYSA-N
XLogP1.57
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 51.57
H-Bond Donors ≤ 50
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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Related Compounds

3-[ethyl(prop-2-ynyl)amino]-5-fluorobenzaldehyde
CID 106529349
4-(dibutylamino)benzaldehyde
CID 605391
4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]benzaldehyde;4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]benzonitrile
CID 158727090
4-[2-[4-[4-[2-(4-formylphenyl)ethenyl]-N-[4-[2-(4-formylphenyl)ethenyl]phenyl]anilino]phenyl]ethenyl]benzaldehyde
CID 85434462
4-[4-[4-(4-formylphenyl)-N-[4-(4-formylphenyl)phenyl]anilino]phenyl]benzaldehyde
CID 59742159
4-[2-[4-[4-[2-(4-formylphenyl)ethynyl]-N-[4-[2-(4-formylphenyl)ethynyl]phenyl]anilino]phenyl]ethynyl]benzaldehyde
CID 11399437
4-(diethylamino)benzaldehyde;phenylsulfanylbenzene
CID 172832620
4-[ethyl(4-hydroxybutyl)amino]benzaldehyde
CID 164863201
ethyl 2-(N-(2-ethoxy-2-oxoethyl)-4-formylanilino)acetate
CID 11709102
2-(N-prop-2-ynylanilino)acetic acid
CID 60839094
4-(dibutylamino)benzaldehyde;N,N-dibutyl-4-ethenylaniline
CID 158914965
benzene;terephthalaldehyde
CID 163498156

Frequently Asked Questions

What is the IUPAC name of 4-[bis(prop-2-ynyl)amino]benzaldehyde?
The IUPAC name of 4-[bis(prop-2-ynyl)amino]benzaldehyde (CID 57343447) is 4-[bis(prop-2-ynyl)amino]benzaldehyde.
What is the SMILES notation for 4-[bis(prop-2-ynyl)amino]benzaldehyde?
The canonical SMILES for 4-[bis(prop-2-ynyl)amino]benzaldehyde is C#CCN(CC#C)c1ccc(C=O)cc1.
What is the InChIKey of 4-[bis(prop-2-ynyl)amino]benzaldehyde?
The InChIKey is NMZWIUFQVGOTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO/c1-3-9-14(10-4-2)13-7-5-12(11-15)6-8-13/h1-2,5-8,11H,9-10H2.
What are the key properties of 4-[bis(prop-2-ynyl)amino]benzaldehyde?
4-[bis(prop-2-ynyl)amino]benzaldehyde has a molecular weight of 197.24 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(prop-2-ynyl)amino]benzaldehyde is sourced from PubChem (CID 57343447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).