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

C12H13NO2 — CID 170464151

IUPAC2-hydroxy-3-[4-(methylamino)but-1-ynyl]benzaldehyde
SMILESCNCCC#Cc1cccc(C=O)c1O
InChIInChI=1S/C12H13NO2/c1-13-8-3-2-5-10-6-4-7-11(9-14)12(10)15/h4,6-7,9,13,15H,3,8H2,1H3
InChIKeyOHQYYMXSPYYTQU-UHFFFAOYSA-N
MW203.24 g/mol
LogP1.17
Rot. Bonds3

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

2-hydroxy-3-[4-(methylamino)but-1-ynyl]benzaldehyde (PubChem CID 170464151) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 2-hydroxy-3-[4-(methylamino)but-1-ynyl]benzaldehyde.

Molecular Properties

Compound Name2-hydroxy-3-[4-(methylamino)but-1-ynyl]benzaldehyde
PubChem CID170464151
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name2-hydroxy-3-[4-(methylamino)but-1-ynyl]benzaldehyde
SMILESCNCCC#Cc1cccc(C=O)c1O
InChIInChI=1S/C12H13NO2/c1-13-8-3-2-5-10-6-4-7-11(9-14)12(10)15/h4,6-7,9,13,15H,3,8H2,1H3
InChIKeyOHQYYMXSPYYTQU-UHFFFAOYSA-N
XLogP1.17
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-[4-(methylamino)but-1-ynyl]phenol
CID 170463739
benzyl N-[4-(3-formyl-2-hydroxyphenyl)but-3-ynyl]carbamate
CID 170462386
2-fluoro-6-[4-(methylamino)but-1-ynyl]benzaldehyde
CID 170464205
2,5-dimethoxy-4-[4-(methylamino)but-1-ynyl]benzaldehyde
CID 170465172
3-hydroxy-4-methoxy-2-[4-(methylamino)but-1-ynyl]benzaldehyde
CID 170464882
1-[3-[4-(methylamino)but-1-ynyl]phenyl]ethanone
CID 170464206
2,3-dihydroxybenzaldehyde
CID 159243971
4-(2-chloro-3-fluorophenyl)-N-methylbut-3-yn-1-amine
CID 170463861
3-fluoro-4-[4-(methylamino)but-1-ynyl]benzaldehyde
CID 170464193
4-[4-(methylamino)but-1-ynyl]benzene-1,3-diol
CID 170463882
4-(2-methoxyphenyl)-N-methylbut-3-yn-1-amine
CID 170463916
2-[4-(methylamino)but-1-ynyl]benzenecarbothioamide
CID 170464293

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[4-(methylamino)but-1-ynyl]benzaldehyde?
The IUPAC name of 2-hydroxy-3-[4-(methylamino)but-1-ynyl]benzaldehyde (CID 170464151) is 2-hydroxy-3-[4-(methylamino)but-1-ynyl]benzaldehyde.
What is the SMILES notation for 2-hydroxy-3-[4-(methylamino)but-1-ynyl]benzaldehyde?
The canonical SMILES for 2-hydroxy-3-[4-(methylamino)but-1-ynyl]benzaldehyde is CNCCC#Cc1cccc(C=O)c1O.
What is the InChIKey of 2-hydroxy-3-[4-(methylamino)but-1-ynyl]benzaldehyde?
The InChIKey is OHQYYMXSPYYTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-13-8-3-2-5-10-6-4-7-11(9-14)12(10)15/h4,6-7,9,13,15H,3,8H2,1H3.
What are the key properties of 2-hydroxy-3-[4-(methylamino)but-1-ynyl]benzaldehyde?
2-hydroxy-3-[4-(methylamino)but-1-ynyl]benzaldehyde has a molecular weight of 203.24 g/mol, XLogP of 1.17, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[4-(methylamino)but-1-ynyl]benzaldehyde is sourced from PubChem (CID 170464151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).