3-hydroxy-4-methoxy-2-[4-(methylamino)but-1-ynyl]benzaldehyde

C13H15NO3 — CID 170464882

IUPAC3-hydroxy-4-methoxy-2-[4-(methylamino)but-1-ynyl]benzaldehyde
SMILESCNCCC#Cc1c(C=O)ccc(OC)c1O
InChIInChI=1S/C13H15NO3/c1-14-8-4-3-5-11-10(9-15)6-7-12(17-2)13(11)16/h6-7,9,14,16H,4,8H2,1-2H3
InChIKeyJLFROOHIBXAVEI-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.17
Rot. Bonds4

About 3-hydroxy-4-methoxy-2-[4-(methylamino)but-1-ynyl]benzaldehyde

3-hydroxy-4-methoxy-2-[4-(methylamino)but-1-ynyl]benzaldehyde (PubChem CID 170464882) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 3-hydroxy-4-methoxy-2-[4-(methylamino)but-1-ynyl]benzaldehyde.

Molecular Properties

Compound Name3-hydroxy-4-methoxy-2-[4-(methylamino)but-1-ynyl]benzaldehyde
PubChem CID170464882
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name3-hydroxy-4-methoxy-2-[4-(methylamino)but-1-ynyl]benzaldehyde
SMILESCNCCC#Cc1c(C=O)ccc(OC)c1O
InChIInChI=1S/C13H15NO3/c1-14-8-4-3-5-11-10(9-15)6-7-12(17-2)13(11)16/h6-7,9,14,16H,4,8H2,1-2H3
InChIKeyJLFROOHIBXAVEI-UHFFFAOYSA-N
XLogP1.17
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[4-(6-formyl-2-hydroxy-3-methoxyphenyl)but-3-ynyl]carbamate
CID 170463119
2,5-dimethoxy-4-[4-(methylamino)but-1-ynyl]benzaldehyde
CID 170465172
2-hydroxy-3-[4-(methylamino)but-1-ynyl]benzaldehyde
CID 170464151
3-[4-hydroxy-3-methoxy-5-[4-(methylamino)but-1-ynyl]phenyl]prop-2-enoic acid
CID 170465279
3-hydroxy-4-methoxy-2-prop-2-enoxybenzaldehyde
CID 86025869
4-(4-bromobut-1-ynyl)-2-methoxybenzaldehyde
CID 170466359
2-hydroxy-3-methoxybenzaldehyde
CID 8991
copper;bis(2-hydroxy-3-methoxybenzaldehyde)
CID 50897387
2-hydroxy-3-methoxybenzaldehyde;methane
CID 165075137
4-[4-(methylamino)but-1-ynyl]phenol
CID 170463741
methyl 4-(2-formyl-6-hydroxyphenyl)but-3-ynoate
CID 170469314
2-hydroxy-6-(3-hydroxyprop-1-enyl)-3-methoxybenzaldehyde
CID 169453822

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-methoxy-2-[4-(methylamino)but-1-ynyl]benzaldehyde?
The IUPAC name of 3-hydroxy-4-methoxy-2-[4-(methylamino)but-1-ynyl]benzaldehyde (CID 170464882) is 3-hydroxy-4-methoxy-2-[4-(methylamino)but-1-ynyl]benzaldehyde.
What is the SMILES notation for 3-hydroxy-4-methoxy-2-[4-(methylamino)but-1-ynyl]benzaldehyde?
The canonical SMILES for 3-hydroxy-4-methoxy-2-[4-(methylamino)but-1-ynyl]benzaldehyde is CNCCC#Cc1c(C=O)ccc(OC)c1O.
What is the InChIKey of 3-hydroxy-4-methoxy-2-[4-(methylamino)but-1-ynyl]benzaldehyde?
The InChIKey is JLFROOHIBXAVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-14-8-4-3-5-11-10(9-15)6-7-12(17-2)13(11)16/h6-7,9,14,16H,4,8H2,1-2H3.
What are the key properties of 3-hydroxy-4-methoxy-2-[4-(methylamino)but-1-ynyl]benzaldehyde?
3-hydroxy-4-methoxy-2-[4-(methylamino)but-1-ynyl]benzaldehyde has a molecular weight of 233.27 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-methoxy-2-[4-(methylamino)but-1-ynyl]benzaldehyde is sourced from PubChem (CID 170464882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).