3-methoxy-5-[4-(methylamino)but-1-ynyl]benzoic acid

C13H15NO3 — CID 170464891

IUPAC3-methoxy-5-[4-(methylamino)but-1-ynyl]benzoic acid
SMILESCNCCC#Cc1cc(OC)cc(C(=O)O)c1
InChIInChI=1S/C13H15NO3/c1-14-6-4-3-5-10-7-11(13(15)16)9-12(8-10)17-2/h7-9,14H,4,6H2,1-2H3,(H,15,16)
InChIKeyHWBBNAPEKCNQDH-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.35
Rot. Bonds4

About 3-methoxy-5-[4-(methylamino)but-1-ynyl]benzoic acid

3-methoxy-5-[4-(methylamino)but-1-ynyl]benzoic acid (PubChem CID 170464891) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 3-methoxy-5-[4-(methylamino)but-1-ynyl]benzoic acid.

Molecular Properties

Compound Name3-methoxy-5-[4-(methylamino)but-1-ynyl]benzoic acid
PubChem CID170464891
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name3-methoxy-5-[4-(methylamino)but-1-ynyl]benzoic acid
SMILESCNCCC#Cc1cc(OC)cc(C(=O)O)c1
InChIInChI=1S/C13H15NO3/c1-14-6-4-3-5-10-7-11(13(15)16)9-12(8-10)17-2/h7-9,14H,4,6H2,1-2H3,(H,15,16)
InChIKeyHWBBNAPEKCNQDH-UHFFFAOYSA-N
XLogP1.35
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-5-[4-(methylamino)but-1-ynyl]benzoic acid
CID 170464553
3-fluoro-5-[4-(methylamino)but-1-ynyl]benzoic acid
CID 170464556
2,6-difluoro-4-[4-(methylamino)but-1-ynyl]benzoic acid
CID 170464861
methyl 5-[4-(methylamino)but-1-ynyl]pyridine-3-carboxylate
CID 170464733
1-[3-[4-(methylamino)but-1-ynyl]phenyl]ethanone
CID 170464206
2,2,2-trifluoro-1-[3-[4-(methylamino)but-1-ynyl]phenyl]ethanone
CID 170465149
2-amino-5-[4-(methylamino)but-1-ynyl]pyridine-3-carboxylic acid
CID 170464654
ethyl 3-[4-(methylamino)but-1-ynyl]benzoate
CID 170464840
4-[4-(methylamino)but-1-ynyl]pyridine-2-carboxylic acid
CID 170464379
2-fluoro-5-[4-(methylamino)but-1-ynyl]pyridine-3-carboxylic acid
CID 170464706
methyl 2-chloro-5-[4-(methylamino)but-1-ynyl]benzoate
CID 170464829
4-[4-(methylamino)but-1-ynyl]phenol
CID 170463741

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-[4-(methylamino)but-1-ynyl]benzoic acid?
The IUPAC name of 3-methoxy-5-[4-(methylamino)but-1-ynyl]benzoic acid (CID 170464891) is 3-methoxy-5-[4-(methylamino)but-1-ynyl]benzoic acid.
What is the SMILES notation for 3-methoxy-5-[4-(methylamino)but-1-ynyl]benzoic acid?
The canonical SMILES for 3-methoxy-5-[4-(methylamino)but-1-ynyl]benzoic acid is CNCCC#Cc1cc(OC)cc(C(=O)O)c1.
What is the InChIKey of 3-methoxy-5-[4-(methylamino)but-1-ynyl]benzoic acid?
The InChIKey is HWBBNAPEKCNQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-14-6-4-3-5-10-7-11(13(15)16)9-12(8-10)17-2/h7-9,14H,4,6H2,1-2H3,(H,15,16).
What are the key properties of 3-methoxy-5-[4-(methylamino)but-1-ynyl]benzoic acid?
3-methoxy-5-[4-(methylamino)but-1-ynyl]benzoic acid has a molecular weight of 233.27 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-[4-(methylamino)but-1-ynyl]benzoic acid is sourced from PubChem (CID 170464891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).