2-[2-(dimethylamino)ethylamino]-2-(3-methoxyphenyl)acetic acid

C13H20N2O3 — CID 54894700

IUPAC2-[2-(dimethylamino)ethylamino]-2-(3-methoxyphenyl)acetic acid
SMILESCOc1cccc(C(NCCN(C)C)C(=O)O)c1
InChIInChI=1S/C13H20N2O3/c1-15(2)8-7-14-12(13(16)17)10-5-4-6-11(9-10)18-3/h4-6,9,12,14H,7-8H2,1-3H3,(H,16,17)
InChIKeyBDZMJALLZYRXMQ-UHFFFAOYSA-N
MW252.31 g/mol
LogP0.97
Rot. Bonds7

About 2-[2-(dimethylamino)ethylamino]-2-(3-methoxyphenyl)acetic acid

2-[2-(dimethylamino)ethylamino]-2-(3-methoxyphenyl)acetic acid (PubChem CID 54894700) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethylamino]-2-(3-methoxyphenyl)acetic acid.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethylamino]-2-(3-methoxyphenyl)acetic acid
PubChem CID54894700
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name2-[2-(dimethylamino)ethylamino]-2-(3-methoxyphenyl)acetic acid
SMILESCOc1cccc(C(NCCN(C)C)C(=O)O)c1
InChIInChI=1S/C13H20N2O3/c1-15(2)8-7-14-12(13(16)17)10-5-4-6-11(9-10)18-3/h4-6,9,12,14H,7-8H2,1-3H3,(H,16,17)
InChIKeyBDZMJALLZYRXMQ-UHFFFAOYSA-N
XLogP0.97
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-chlorophenyl)-2-[2-(dimethylamino)ethylamino]acetic acid
CID 54895368
methyl 2-[2-(dimethylamino)ethylamino]-2-(3-ethoxyphenyl)acetate
CID 61001176
2-(methoxycarbonylamino)-2-(3-methoxyphenyl)acetic acid
CID 22707097
2-[2-(cyclohexen-1-yl)ethylamino]-2-(3-methoxyphenyl)acetic acid
CID 84746345
(2R)-2-(3,4-dichlorophenyl)-2-[2-(dimethylamino)ethylamino]acetic acid
CID 51891388
2-(2-methoxyethylamino)-2-(3-methoxyphenyl)acetamide
CID 55084492
2-(butanoylamino)-2-(3-methoxyphenyl)acetic acid
CID 112508886
2-(3-chlorophenyl)-2-[2-(dimethylamino)ethylamino]acetamide
CID 60996063
2-(3-ethoxyphenyl)-2-(3-methoxypropylamino)acetic acid
CID 84747614
N-[3-(dimethylamino)propyl]-2-(3-methoxyphenyl)-3-phenylpropanamide
CID 110408193
3-hydrazinyl-3-(3-methoxyphenyl)-N,N-dimethylpropan-1-amine
CID 105259246
2-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]-2-(3-methoxyphenyl)acetic acid
CID 167846317

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethylamino]-2-(3-methoxyphenyl)acetic acid?
The IUPAC name of 2-[2-(dimethylamino)ethylamino]-2-(3-methoxyphenyl)acetic acid (CID 54894700) is 2-[2-(dimethylamino)ethylamino]-2-(3-methoxyphenyl)acetic acid.
What is the SMILES notation for 2-[2-(dimethylamino)ethylamino]-2-(3-methoxyphenyl)acetic acid?
The canonical SMILES for 2-[2-(dimethylamino)ethylamino]-2-(3-methoxyphenyl)acetic acid is COc1cccc(C(NCCN(C)C)C(=O)O)c1.
What is the InChIKey of 2-[2-(dimethylamino)ethylamino]-2-(3-methoxyphenyl)acetic acid?
The InChIKey is BDZMJALLZYRXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-15(2)8-7-14-12(13(16)17)10-5-4-6-11(9-10)18-3/h4-6,9,12,14H,7-8H2,1-3H3,(H,16,17).
What are the key properties of 2-[2-(dimethylamino)ethylamino]-2-(3-methoxyphenyl)acetic acid?
2-[2-(dimethylamino)ethylamino]-2-(3-methoxyphenyl)acetic acid has a molecular weight of 252.31 g/mol, XLogP of 0.97, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethylamino]-2-(3-methoxyphenyl)acetic acid is sourced from PubChem (CID 54894700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).