2-[3-(dimethylamino)propyl]-4-hydroxy-3,5-dimethoxybenzoic acid

C14H21NO5 — CID 170549339

IUPAC2-[3-(dimethylamino)propyl]-4-hydroxy-3,5-dimethoxybenzoic acid
SMILESCOc1cc(C(=O)O)c(CCCN(C)C)c(OC)c1O
InChIInChI=1S/C14H21NO5/c1-15(2)7-5-6-9-10(14(17)18)8-11(19-3)12(16)13(9)20-4/h8,16H,5-7H2,1-4H3,(H,17,18)
InChIKeyVZTCWQOTPOTGQI-UHFFFAOYSA-N
MW283.32 g/mol
LogP1.60
Rot. Bonds7

About 2-[3-(dimethylamino)propyl]-4-hydroxy-3,5-dimethoxybenzoic acid

2-[3-(dimethylamino)propyl]-4-hydroxy-3,5-dimethoxybenzoic acid (PubChem CID 170549339) has the molecular formula C14H21NO5 and a molecular weight of 283.32 g/mol. Its IUPAC name is 2-[3-(dimethylamino)propyl]-4-hydroxy-3,5-dimethoxybenzoic acid.

Molecular Properties

Compound Name2-[3-(dimethylamino)propyl]-4-hydroxy-3,5-dimethoxybenzoic acid
PubChem CID170549339
Molecular FormulaC14H21NO5
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Name2-[3-(dimethylamino)propyl]-4-hydroxy-3,5-dimethoxybenzoic acid
SMILESCOc1cc(C(=O)O)c(CCCN(C)C)c(OC)c1O
InChIInChI=1S/C14H21NO5/c1-15(2)7-5-6-9-10(14(17)18)8-11(19-3)12(16)13(9)20-4/h8,16H,5-7H2,1-4H3,(H,17,18)
InChIKeyVZTCWQOTPOTGQI-UHFFFAOYSA-N
XLogP1.60
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-hydroxy-3,5-dimethoxy-2-propylbenzamide
CID 166451177
2-[1-(2-dodecyl-4-hydroxy-3,5-dimethoxyphenyl)tridecylidene]propanedioic acid
CID 87887139
4-hydroxy-5-methoxy-2,3-dimethylbenzoic acid
CID 117285992
4-[3-(dimethylamino)propoxy]-5-methoxy-2-nitrobenzoic acid
CID 114525458
5-[3-(dimethylamino)propoxy]-4-methoxy-2-nitrobenzoic acid
CID 146673793
3-(dimethylamino)propan-1-ol;3,4,5-trimethoxybenzoic acid;hydrochloride
CID 20833879
4-hydroxy-2-(4-hydroxy-3,5-dimethoxybenzoyl)oxy-3,5-dimethoxybenzoic acid
CID 141430670
3-hydroxy-2,4-dimethoxybenzoic acid
CID 20533708
5-[2-(dimethylamino)ethylsulfonyl]-2,3-dimethoxybenzoic acid
CID 43316900
5-[3-(dimethylamino)propylsulfonyl]-2-methoxybenzoic acid
CID 114525746
3-bromo-2-[3-(dimethylamino)propyl]-6-methoxyphenol
CID 170865361
2-[3-(dimethylamino)propyl]-3-iodo-6-methoxyphenol
CID 170865553

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)propyl]-4-hydroxy-3,5-dimethoxybenzoic acid?
The IUPAC name of 2-[3-(dimethylamino)propyl]-4-hydroxy-3,5-dimethoxybenzoic acid (CID 170549339) is 2-[3-(dimethylamino)propyl]-4-hydroxy-3,5-dimethoxybenzoic acid.
What is the SMILES notation for 2-[3-(dimethylamino)propyl]-4-hydroxy-3,5-dimethoxybenzoic acid?
The canonical SMILES for 2-[3-(dimethylamino)propyl]-4-hydroxy-3,5-dimethoxybenzoic acid is COc1cc(C(=O)O)c(CCCN(C)C)c(OC)c1O.
What is the InChIKey of 2-[3-(dimethylamino)propyl]-4-hydroxy-3,5-dimethoxybenzoic acid?
The InChIKey is VZTCWQOTPOTGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5/c1-15(2)7-5-6-9-10(14(17)18)8-11(19-3)12(16)13(9)20-4/h8,16H,5-7H2,1-4H3,(H,17,18).
What are the key properties of 2-[3-(dimethylamino)propyl]-4-hydroxy-3,5-dimethoxybenzoic acid?
2-[3-(dimethylamino)propyl]-4-hydroxy-3,5-dimethoxybenzoic acid has a molecular weight of 283.32 g/mol, XLogP of 1.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)propyl]-4-hydroxy-3,5-dimethoxybenzoic acid is sourced from PubChem (CID 170549339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).