3-[(dimethylamino)methyl]-4-methoxybenzoic acid;hydrochloride

C11H16ClNO3 — CID 46736545

IUPAC3-[(dimethylamino)methyl]-4-methoxybenzoic acid;hydrochloride
SMILESCOc1ccc(C(=O)O)cc1CN(C)C.Cl
InChIInChI=1S/C11H15NO3.ClH/c1-12(2)7-9-6-8(11(13)14)4-5-10(9)15-3;/h4-6H,7H2,1-3H3,(H,13,14);1H
InChIKeyRVIADJYZYLLVQR-UHFFFAOYSA-N
MW245.71 g/mol
LogP1.88
Rot. Bonds4

About 3-[(dimethylamino)methyl]-4-methoxybenzoic acid;hydrochloride

3-[(dimethylamino)methyl]-4-methoxybenzoic acid;hydrochloride (PubChem CID 46736545) has the molecular formula C11H16ClNO3 and a molecular weight of 245.71 g/mol. Its IUPAC name is 3-[(dimethylamino)methyl]-4-methoxybenzoic acid;hydrochloride.

Molecular Properties

Compound Name3-[(dimethylamino)methyl]-4-methoxybenzoic acid;hydrochloride
PubChem CID46736545
Molecular FormulaC11H16ClNO3
Molecular Weight245.71 g/mol
Exact Mass245.08
IUPAC Name3-[(dimethylamino)methyl]-4-methoxybenzoic acid;hydrochloride
SMILESCOc1ccc(C(=O)O)cc1CN(C)C.Cl
InChIInChI=1S/C11H15NO3.ClH/c1-12(2)7-9-6-8(11(13)14)4-5-10(9)15-3;/h4-6H,7H2,1-3H3,(H,13,14);1H
InChIKeyRVIADJYZYLLVQR-UHFFFAOYSA-N
XLogP1.88
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.71
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[cyclobutylmethyl(methyl)amino]methyl]-4-methoxybenzoic acid
CID 62861744
3-[[2,2-dimethylpropyl(methyl)amino]methyl]-4-methoxybenzoic acid
CID 62019167
4-methoxy-3-[(N-methylanilino)methyl]benzoic acid
CID 62016912
3-[(N,2-dimethylanilino)methyl]-4-methoxybenzoic acid
CID 62018600
3-[[butan-2-yl(ethyl)amino]methyl]-4-methoxybenzoic acid
CID 62018229
3-(dimethylamino)-4-methoxybenzoic acid;hydrochloride
CID 53429691
3-[[4-(dimethylamino)piperidin-1-yl]methyl]-4-methoxybenzoic acid
CID 62019164
3-hydroxy-4-methoxybenzoic acid
CID 12575
4-methoxy-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid
CID 159878985
3-[[ethyl(1-methoxypropan-2-yl)amino]methyl]-4-methoxybenzoic acid
CID 62017479
3-[3-[(dimethylamino)methyl]phenyl]-4-methoxybenzoic acid
CID 82039455
4-[(dimethylamino)methyl]-3-fluorobenzoic acid
CID 63068051

Frequently Asked Questions

What is the IUPAC name of 3-[(dimethylamino)methyl]-4-methoxybenzoic acid;hydrochloride?
The IUPAC name of 3-[(dimethylamino)methyl]-4-methoxybenzoic acid;hydrochloride (CID 46736545) is 3-[(dimethylamino)methyl]-4-methoxybenzoic acid;hydrochloride.
What is the SMILES notation for 3-[(dimethylamino)methyl]-4-methoxybenzoic acid;hydrochloride?
The canonical SMILES for 3-[(dimethylamino)methyl]-4-methoxybenzoic acid;hydrochloride is COc1ccc(C(=O)O)cc1CN(C)C.Cl.
What is the InChIKey of 3-[(dimethylamino)methyl]-4-methoxybenzoic acid;hydrochloride?
The InChIKey is RVIADJYZYLLVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3.ClH/c1-12(2)7-9-6-8(11(13)14)4-5-10(9)15-3;/h4-6H,7H2,1-3H3,(H,13,14);1H.
What are the key properties of 3-[(dimethylamino)methyl]-4-methoxybenzoic acid;hydrochloride?
3-[(dimethylamino)methyl]-4-methoxybenzoic acid;hydrochloride has a molecular weight of 245.71 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(dimethylamino)methyl]-4-methoxybenzoic acid;hydrochloride is sourced from PubChem (CID 46736545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).