4,5-dimethoxy-2-[4-(methylamino)but-1-enyl]benzoic acid

C14H19NO4 — CID 170496648

IUPAC4,5-dimethoxy-2-[4-(methylamino)but-1-enyl]benzoic acid
SMILESCNCCC=Cc1cc(OC)c(OC)cc1C(=O)O
InChIInChI=1S/C14H19NO4/c1-15-7-5-4-6-10-8-12(18-2)13(19-3)9-11(10)14(16)17/h4,6,8-9,15H,5,7H2,1-3H3,(H,16,17)
InChIKeyMFCKWULAZMDSFU-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.02
Rot. Bonds7

About 4,5-dimethoxy-2-[4-(methylamino)but-1-enyl]benzoic acid

4,5-dimethoxy-2-[4-(methylamino)but-1-enyl]benzoic acid (PubChem CID 170496648) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 4,5-dimethoxy-2-[4-(methylamino)but-1-enyl]benzoic acid.

Molecular Properties

Compound Name4,5-dimethoxy-2-[4-(methylamino)but-1-enyl]benzoic acid
PubChem CID170496648
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name4,5-dimethoxy-2-[4-(methylamino)but-1-enyl]benzoic acid
SMILESCNCCC=Cc1cc(OC)c(OC)cc1C(=O)O
InChIInChI=1S/C14H19NO4/c1-15-7-5-4-6-10-8-12(18-2)13(19-3)9-11(10)14(16)17/h4,6,8-9,15H,5,7H2,1-3H3,(H,16,17)
InChIKeyMFCKWULAZMDSFU-UHFFFAOYSA-N
XLogP2.02
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-hydroxy-4-methoxy-2-[4-(methylamino)but-1-enyl]benzaldehyde
CID 170496309
5-methoxy-2-[3-(methylamino)prop-1-enyl]benzoic acid
CID 169474148
4-(4-fluoro-2-methoxyphenyl)-N-methylbut-3-en-1-amine
CID 170495635
4,5-difluoro-2-[3-(methylamino)prop-1-enyl]benzoic acid
CID 169474117
tert-butyl N-[4-(2-formyl-4,5-dimethoxyphenyl)but-3-enyl]carbamate
CID 170491319
2-chloro-5-[4-(methylamino)but-1-enyl]pyridine-3-carboxylic acid
CID 170496138
5-methyl-3-[4-(methylamino)but-1-enyl]pyridine-2-carboxylic acid
CID 170496168
4-methoxy-2-[4-(methylamino)but-1-enyl]benzaldehyde
CID 170496009
(E)-4-(2-fluoro-3-methoxyphenyl)-N-methylbut-3-en-1-amine
CID 82811076
4-(4-methoxy-3-pyridinyl)-N-methylbut-3-en-1-amine
CID 170495538
2-[5-chloro-2-[4-(methylamino)but-1-enyl]phenoxy]acetic acid
CID 170496591
4-[4-(methylamino)but-1-enyl]-3-(trifluoromethyl)benzoic acid
CID 170496649

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-2-[4-(methylamino)but-1-enyl]benzoic acid?
The IUPAC name of 4,5-dimethoxy-2-[4-(methylamino)but-1-enyl]benzoic acid (CID 170496648) is 4,5-dimethoxy-2-[4-(methylamino)but-1-enyl]benzoic acid.
What is the SMILES notation for 4,5-dimethoxy-2-[4-(methylamino)but-1-enyl]benzoic acid?
The canonical SMILES for 4,5-dimethoxy-2-[4-(methylamino)but-1-enyl]benzoic acid is CNCCC=Cc1cc(OC)c(OC)cc1C(=O)O.
What is the InChIKey of 4,5-dimethoxy-2-[4-(methylamino)but-1-enyl]benzoic acid?
The InChIKey is MFCKWULAZMDSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-15-7-5-4-6-10-8-12(18-2)13(19-3)9-11(10)14(16)17/h4,6,8-9,15H,5,7H2,1-3H3,(H,16,17).
What are the key properties of 4,5-dimethoxy-2-[4-(methylamino)but-1-enyl]benzoic acid?
4,5-dimethoxy-2-[4-(methylamino)but-1-enyl]benzoic acid has a molecular weight of 265.31 g/mol, XLogP of 2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-2-[4-(methylamino)but-1-enyl]benzoic acid is sourced from PubChem (CID 170496648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).