2-[2-(dimethylamino)ethyl-[(2-hydroxy-3-methoxyphenyl)methyl]amino]acetic acid

C14H22N2O4 — CID 107426429

IUPAC2-[2-(dimethylamino)ethyl-[(2-hydroxy-3-methoxyphenyl)methyl]amino]acetic acid
SMILESCOc1cccc(CN(CCN(C)C)CC(=O)O)c1O
InChIInChI=1S/C14H22N2O4/c1-15(2)7-8-16(10-13(17)18)9-11-5-4-6-12(20-3)14(11)19/h4-6,19H,7-10H2,1-3H3,(H,17,18)
InChIKeyHINGSDDFKWTKFM-UHFFFAOYSA-N
MW282.34 g/mol
LogP0.85
Rot. Bonds8

About 2-[2-(dimethylamino)ethyl-[(2-hydroxy-3-methoxyphenyl)methyl]amino]acetic acid

2-[2-(dimethylamino)ethyl-[(2-hydroxy-3-methoxyphenyl)methyl]amino]acetic acid (PubChem CID 107426429) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl-[(2-hydroxy-3-methoxyphenyl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyl-[(2-hydroxy-3-methoxyphenyl)methyl]amino]acetic acid
PubChem CID107426429
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Name2-[2-(dimethylamino)ethyl-[(2-hydroxy-3-methoxyphenyl)methyl]amino]acetic acid
SMILESCOc1cccc(CN(CCN(C)C)CC(=O)O)c1O
InChIInChI=1S/C14H22N2O4/c1-15(2)7-8-16(10-13(17)18)9-11-5-4-6-12(20-3)14(11)19/h4-6,19H,7-10H2,1-3H3,(H,17,18)
InChIKeyHINGSDDFKWTKFM-UHFFFAOYSA-N
XLogP0.85
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-hydroxy-3-methoxyphenyl)methyl-methylamino]acetic acid
CID 65056423
2-[[3-[[bis(carboxymethyl)amino]methyl]-2-hydroxyphenyl]methyl-(carboxymethyl)amino]acetic acid
CID 5242005
2-[[3-(diethylamino)propyl-ethylamino]methyl]-6-methoxyphenol
CID 102999106
2-[2-(dimethylamino)ethyl-[2-(2-methoxyphenoxy)ethyl]amino]acetic acid
CID 107425771
2-[carboxymethyl-[(2,3-dihydroxyphenyl)methyl]amino]acetic acid
CID 11449211
2-[benzyl-[(2-methoxyphenyl)methyl]amino]acetic acid
CID 39385257
2-[(3-cyano-2-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 107426085
2-[[ethyl(2-ethylbutyl)amino]methyl]-6-methoxyphenol
CID 82978769
2-[[cyclopentyl(methyl)amino]methyl]-6-methoxyphenol
CID 82974737
2-[carboxymethyl-[(5-chloro-2-hydroxy-3-methoxyphenyl)methyl]amino]acetic acid
CID 104667211
2-[(2-methoxyphenyl)methyl-prop-2-ynylamino]acetic acid
CID 79274704
2-methoxy-6-[[methyl(2-propan-2-yloxyethyl)amino]methyl]phenol
CID 82983294

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethyl-[(2-hydroxy-3-methoxyphenyl)methyl]amino]acetic acid?
The IUPAC name of 2-[2-(dimethylamino)ethyl-[(2-hydroxy-3-methoxyphenyl)methyl]amino]acetic acid (CID 107426429) is 2-[2-(dimethylamino)ethyl-[(2-hydroxy-3-methoxyphenyl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[2-(dimethylamino)ethyl-[(2-hydroxy-3-methoxyphenyl)methyl]amino]acetic acid?
The canonical SMILES for 2-[2-(dimethylamino)ethyl-[(2-hydroxy-3-methoxyphenyl)methyl]amino]acetic acid is COc1cccc(CN(CCN(C)C)CC(=O)O)c1O.
What is the InChIKey of 2-[2-(dimethylamino)ethyl-[(2-hydroxy-3-methoxyphenyl)methyl]amino]acetic acid?
The InChIKey is HINGSDDFKWTKFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-15(2)7-8-16(10-13(17)18)9-11-5-4-6-12(20-3)14(11)19/h4-6,19H,7-10H2,1-3H3,(H,17,18).
What are the key properties of 2-[2-(dimethylamino)ethyl-[(2-hydroxy-3-methoxyphenyl)methyl]amino]acetic acid?
2-[2-(dimethylamino)ethyl-[(2-hydroxy-3-methoxyphenyl)methyl]amino]acetic acid has a molecular weight of 282.34 g/mol, XLogP of 0.85, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethyl-[(2-hydroxy-3-methoxyphenyl)methyl]amino]acetic acid is sourced from PubChem (CID 107426429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).