2,5-dimethoxy-4-[4-(methylamino)but-1-ynyl]benzaldehyde

C14H17NO3 — CID 170465172

IUPAC2,5-dimethoxy-4-[4-(methylamino)but-1-ynyl]benzaldehyde
SMILESCNCCC#Cc1cc(OC)c(C=O)cc1OC
InChIInChI=1S/C14H17NO3/c1-15-7-5-4-6-11-8-14(18-3)12(10-16)9-13(11)17-2/h8-10,15H,5,7H2,1-3H3
InChIKeySKSXJDOHCAIKDM-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.48
Rot. Bonds5

About 2,5-dimethoxy-4-[4-(methylamino)but-1-ynyl]benzaldehyde

2,5-dimethoxy-4-[4-(methylamino)but-1-ynyl]benzaldehyde (PubChem CID 170465172) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 2,5-dimethoxy-4-[4-(methylamino)but-1-ynyl]benzaldehyde.

Molecular Properties

Compound Name2,5-dimethoxy-4-[4-(methylamino)but-1-ynyl]benzaldehyde
PubChem CID170465172
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name2,5-dimethoxy-4-[4-(methylamino)but-1-ynyl]benzaldehyde
SMILESCNCCC#Cc1cc(OC)c(C=O)cc1OC
InChIInChI=1S/C14H17NO3/c1-15-7-5-4-6-11-8-14(18-3)12(10-16)9-13(11)17-2/h8-10,15H,5,7H2,1-3H3
InChIKeySKSXJDOHCAIKDM-UHFFFAOYSA-N
XLogP1.48
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.48
H-Bond Donors ≤ 51
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

4-(4-formyl-2,5-dimethoxyphenyl)but-3-ynenitrile
CID 170475673
benzyl N-[4-(4-formyl-2,5-dimethoxyphenyl)but-3-ynyl]carbamate
CID 170463408
2-(4-chlorobut-1-ynyl)-4,5-dimethoxybenzaldehyde
CID 170468560
3-hydroxy-4-methoxy-2-[4-(methylamino)but-1-ynyl]benzaldehyde
CID 170464882
2-hydroxy-3-[4-(methylamino)but-1-ynyl]benzaldehyde
CID 170464151
4-(2-methoxyphenyl)-N-methylbut-3-yn-1-amine
CID 170463916
methyl 4-(2-formyl-4,5-dimethoxyphenyl)but-3-ynoate
CID 170470334
2-(4-bromobut-1-ynyl)-5-hydroxy-4-methoxybenzaldehyde
CID 170466660
4-(5-methoxy-2-nitrophenyl)-N-methylbut-3-yn-1-amine
CID 170465436
ethane;2,4,5-trimethoxybenzaldehyde
CID 144606441
3-[4-hydroxy-3-methoxy-5-[4-(methylamino)but-1-ynyl]phenyl]prop-2-enoic acid
CID 170465279
4-[4-(methylamino)but-1-ynyl]-3-nitrobenzaldehyde
CID 170464992

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethoxy-4-[4-(methylamino)but-1-ynyl]benzaldehyde?
The IUPAC name of 2,5-dimethoxy-4-[4-(methylamino)but-1-ynyl]benzaldehyde (CID 170465172) is 2,5-dimethoxy-4-[4-(methylamino)but-1-ynyl]benzaldehyde.
What is the SMILES notation for 2,5-dimethoxy-4-[4-(methylamino)but-1-ynyl]benzaldehyde?
The canonical SMILES for 2,5-dimethoxy-4-[4-(methylamino)but-1-ynyl]benzaldehyde is CNCCC#Cc1cc(OC)c(C=O)cc1OC.
What is the InChIKey of 2,5-dimethoxy-4-[4-(methylamino)but-1-ynyl]benzaldehyde?
The InChIKey is SKSXJDOHCAIKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-15-7-5-4-6-11-8-14(18-3)12(10-16)9-13(11)17-2/h8-10,15H,5,7H2,1-3H3.
What are the key properties of 2,5-dimethoxy-4-[4-(methylamino)but-1-ynyl]benzaldehyde?
2,5-dimethoxy-4-[4-(methylamino)but-1-ynyl]benzaldehyde has a molecular weight of 247.29 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethoxy-4-[4-(methylamino)but-1-ynyl]benzaldehyde is sourced from PubChem (CID 170465172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).