3-amino-3-[3-[(dimethylamino)methyl]-4-hydroxy-2-methylphenyl]propanoic acid

C13H20N2O3 — CID 117384175

IUPAC3-amino-3-[3-[(dimethylamino)methyl]-4-hydroxy-2-methylphenyl]propanoic acid
SMILESCc1c(C(N)CC(=O)O)ccc(O)c1CN(C)C
InChIInChI=1S/C13H20N2O3/c1-8-9(11(14)6-13(17)18)4-5-12(16)10(8)7-15(2)3/h4-5,11,16H,6-7,14H2,1-3H3,(H,17,18)
InChIKeyCWVKGXGRNKXSNA-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.24
Rot. Bonds5

About 3-amino-3-[3-[(dimethylamino)methyl]-4-hydroxy-2-methylphenyl]propanoic acid

3-amino-3-[3-[(dimethylamino)methyl]-4-hydroxy-2-methylphenyl]propanoic acid (PubChem CID 117384175) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 3-amino-3-[3-[(dimethylamino)methyl]-4-hydroxy-2-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-amino-3-[3-[(dimethylamino)methyl]-4-hydroxy-2-methylphenyl]propanoic acid
PubChem CID117384175
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name3-amino-3-[3-[(dimethylamino)methyl]-4-hydroxy-2-methylphenyl]propanoic acid
SMILESCc1c(C(N)CC(=O)O)ccc(O)c1CN(C)C
InChIInChI=1S/C13H20N2O3/c1-8-9(11(14)6-13(17)18)4-5-12(16)10(8)7-15(2)3/h4-5,11,16H,6-7,14H2,1-3H3,(H,17,18)
InChIKeyCWVKGXGRNKXSNA-UHFFFAOYSA-N
XLogP1.24
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

3-amino-3-(2,5-dihydroxyphenyl)propanoic acid
CID 53417335
(3S)-3-amino-3-(2,4-dihydroxyphenyl)propanoic acid
CID 9152250
3-amino-3-(3-chloro-2,4-dimethylphenyl)propanoic acid
CID 84791799
3-amino-3-(3-amino-2-methylphenyl)propanoic acid
CID 55297682
3-amino-3-(3-methoxy-2,4-dimethylphenyl)propanoic acid
CID 117319634
(3S)-3-amino-3-(3-iodo-2-methylphenyl)propanoic acid
CID 130747299
(3S)-3-amino-3-(2-hydroxy-5-sulfanylphenyl)propanoic acid
CID 130744380
(3R)-3-amino-3-(2-hydroxy-4-sulfanylphenyl)propanoic acid
CID 131038262
(3S)-3-amino-3-(3-fluoro-2-methylphenyl)propanoic acid
CID 55272321
3-amino-3-(3,4-dimethoxy-2-methylphenyl)propanoic acid
CID 117350574
3-amino-3-(2,6-dimethyl-3-pyridinyl)propanoic acid
CID 55296014
(3S)-3-amino-3-(5-fluoro-2-hydroxyphenyl)propanoic acid;hydrochloride
CID 162344213

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[3-[(dimethylamino)methyl]-4-hydroxy-2-methylphenyl]propanoic acid?
The IUPAC name of 3-amino-3-[3-[(dimethylamino)methyl]-4-hydroxy-2-methylphenyl]propanoic acid (CID 117384175) is 3-amino-3-[3-[(dimethylamino)methyl]-4-hydroxy-2-methylphenyl]propanoic acid.
What is the SMILES notation for 3-amino-3-[3-[(dimethylamino)methyl]-4-hydroxy-2-methylphenyl]propanoic acid?
The canonical SMILES for 3-amino-3-[3-[(dimethylamino)methyl]-4-hydroxy-2-methylphenyl]propanoic acid is Cc1c(C(N)CC(=O)O)ccc(O)c1CN(C)C.
What is the InChIKey of 3-amino-3-[3-[(dimethylamino)methyl]-4-hydroxy-2-methylphenyl]propanoic acid?
The InChIKey is CWVKGXGRNKXSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-8-9(11(14)6-13(17)18)4-5-12(16)10(8)7-15(2)3/h4-5,11,16H,6-7,14H2,1-3H3,(H,17,18).
What are the key properties of 3-amino-3-[3-[(dimethylamino)methyl]-4-hydroxy-2-methylphenyl]propanoic acid?
3-amino-3-[3-[(dimethylamino)methyl]-4-hydroxy-2-methylphenyl]propanoic acid has a molecular weight of 252.31 g/mol, XLogP of 1.24, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-[3-[(dimethylamino)methyl]-4-hydroxy-2-methylphenyl]propanoic acid is sourced from PubChem (CID 117384175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).