2-[3-(difluoromethoxy)phenyl]-2-[2-(dimethylamino)ethylamino]propanoic acid

C14H20F2N2O3 — CID 61001276

IUPAC2-[3-(difluoromethoxy)phenyl]-2-[2-(dimethylamino)ethylamino]propanoic acid
SMILESCN(C)CCNC(C)(C(=O)O)c1cccc(OC(F)F)c1
InChIInChI=1S/C14H20F2N2O3/c1-14(12(19)20,17-7-8-18(2)3)10-5-4-6-11(9-10)21-13(15)16/h4-6,9,13,17H,7-8H2,1-3H3,(H,19,20)
InChIKeyYNVVKWGUEZWEJR-UHFFFAOYSA-N
MW302.32 g/mol
LogP1.74
Rot. Bonds8

About 2-[3-(difluoromethoxy)phenyl]-2-[2-(dimethylamino)ethylamino]propanoic acid

2-[3-(difluoromethoxy)phenyl]-2-[2-(dimethylamino)ethylamino]propanoic acid (PubChem CID 61001276) has the molecular formula C14H20F2N2O3 and a molecular weight of 302.32 g/mol. Its IUPAC name is 2-[3-(difluoromethoxy)phenyl]-2-[2-(dimethylamino)ethylamino]propanoic acid.

Molecular Properties

Compound Name2-[3-(difluoromethoxy)phenyl]-2-[2-(dimethylamino)ethylamino]propanoic acid
PubChem CID61001276
Molecular FormulaC14H20F2N2O3
Molecular Weight302.32 g/mol
Exact Mass302.14
IUPAC Name2-[3-(difluoromethoxy)phenyl]-2-[2-(dimethylamino)ethylamino]propanoic acid
SMILESCN(C)CCNC(C)(C(=O)O)c1cccc(OC(F)F)c1
InChIInChI=1S/C14H20F2N2O3/c1-14(12(19)20,17-7-8-18(2)3)10-5-4-6-11(9-10)21-13(15)16/h4-6,9,13,17H,7-8H2,1-3H3,(H,19,20)
InChIKeyYNVVKWGUEZWEJR-UHFFFAOYSA-N
XLogP1.74
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(difluoromethoxy)phenyl]-2-(propylamino)propanoic acid
CID 43754107
2-[2-(dimethylamino)ethylamino]-2-(3-methoxyphenyl)propanamide
CID 54891175
ethyl 2-[2-(dimethylamino)ethylamino]-2-(3-methoxyphenyl)propanoate
CID 61001179
2-[4-(difluoromethoxy)phenyl]-2-(ethylamino)propanoic acid
CID 43753895
ethyl 2-[2-(dimethylamino)ethylamino]-2-(3-hydroxyphenyl)propanoate
CID 61001416
2-chloro-2-[3-(difluoromethoxy)phenyl]-3-hydroxypropanoic acid
CID 150337614
methyl 2-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]propanoate
CID 61001791
2-(3-fluorophenyl)-2-(2-methoxyethylamino)propanoic acid
CID 55135242
3-[3-(difluoromethoxy)phenyl]-3-(propylamino)butan-1-ol
CID 65234913
1-amino-2-[3-(difluoromethoxy)phenyl]propan-2-ol
CID 107105450
2-(cyclopropylmethylamino)-2-[4-(difluoromethoxy)phenyl]propanoic acid
CID 61001845
2-[3-(difluoromethoxy)phenyl]-N-(2-hydroxy-2-phenylpropyl)acetamide
CID 111334767

Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethoxy)phenyl]-2-[2-(dimethylamino)ethylamino]propanoic acid?
The IUPAC name of 2-[3-(difluoromethoxy)phenyl]-2-[2-(dimethylamino)ethylamino]propanoic acid (CID 61001276) is 2-[3-(difluoromethoxy)phenyl]-2-[2-(dimethylamino)ethylamino]propanoic acid.
What is the SMILES notation for 2-[3-(difluoromethoxy)phenyl]-2-[2-(dimethylamino)ethylamino]propanoic acid?
The canonical SMILES for 2-[3-(difluoromethoxy)phenyl]-2-[2-(dimethylamino)ethylamino]propanoic acid is CN(C)CCNC(C)(C(=O)O)c1cccc(OC(F)F)c1.
What is the InChIKey of 2-[3-(difluoromethoxy)phenyl]-2-[2-(dimethylamino)ethylamino]propanoic acid?
The InChIKey is YNVVKWGUEZWEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N2O3/c1-14(12(19)20,17-7-8-18(2)3)10-5-4-6-11(9-10)21-13(15)16/h4-6,9,13,17H,7-8H2,1-3H3,(H,19,20).
What are the key properties of 2-[3-(difluoromethoxy)phenyl]-2-[2-(dimethylamino)ethylamino]propanoic acid?
2-[3-(difluoromethoxy)phenyl]-2-[2-(dimethylamino)ethylamino]propanoic acid has a molecular weight of 302.32 g/mol, XLogP of 1.74, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethoxy)phenyl]-2-[2-(dimethylamino)ethylamino]propanoic acid is sourced from PubChem (CID 61001276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).