2-[benzyl-[2-(dimethylamino)ethyl]amino]-2-(4-fluoro-3-methylphenyl)acetic acid

C20H25FN2O2 — CID 47000128

IUPAC2-[benzyl-[2-(dimethylamino)ethyl]amino]-2-(4-fluoro-3-methylphenyl)acetic acid
SMILESCc1cc(C(C(=O)O)N(CCN(C)C)Cc2ccccc2)ccc1F
InChIInChI=1S/C20H25FN2O2/c1-15-13-17(9-10-18(15)21)19(20(24)25)23(12-11-22(2)3)14-16-7-5-4-6-8-16/h4-10,13,19H,11-12,14H2,1-3H3,(H,24,25)
InChIKeyGPYDJULISJQNEQ-UHFFFAOYSA-N
MW344.43 g/mol
LogP3.32
Rot. Bonds8

About 2-[benzyl-[2-(dimethylamino)ethyl]amino]-2-(4-fluoro-3-methylphenyl)acetic acid

2-[benzyl-[2-(dimethylamino)ethyl]amino]-2-(4-fluoro-3-methylphenyl)acetic acid (PubChem CID 47000128) has the molecular formula C20H25FN2O2 and a molecular weight of 344.43 g/mol. Its IUPAC name is 2-[benzyl-[2-(dimethylamino)ethyl]amino]-2-(4-fluoro-3-methylphenyl)acetic acid.

Molecular Properties

Compound Name2-[benzyl-[2-(dimethylamino)ethyl]amino]-2-(4-fluoro-3-methylphenyl)acetic acid
PubChem CID47000128
Molecular FormulaC20H25FN2O2
Molecular Weight344.43 g/mol
Exact Mass344.19
IUPAC Name2-[benzyl-[2-(dimethylamino)ethyl]amino]-2-(4-fluoro-3-methylphenyl)acetic acid
SMILESCc1cc(C(C(=O)O)N(CCN(C)C)Cc2ccccc2)ccc1F
InChIInChI=1S/C20H25FN2O2/c1-15-13-17(9-10-18(15)21)19(20(24)25)23(12-11-22(2)3)14-16-7-5-4-6-8-16/h4-10,13,19H,11-12,14H2,1-3H3,(H,24,25)
InChIKeyGPYDJULISJQNEQ-UHFFFAOYSA-N
XLogP3.32
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[ethyl(2-hydroxyethyl)amino]-2-(4-fluoro-3-methylphenyl)acetic acid
CID 84749017
2-[(3-ethoxy-3-oxopropyl)-methylamino]-2-(4-fluoro-3-methylphenyl)acetic acid
CID 84749032
2-[benzyl(methyl)amino]-1-(4-fluoro-3-methylphenyl)ethanone
CID 71497148
2-[1-(4-fluoro-3-methylphenyl)ethyl-methylamino]-3-methylbutanoic acid
CID 110838515
2-[benzyl(methyl)amino]-2-(2-fluorophenyl)acetic acid
CID 84751337
3-[1-(4-fluoro-3-methylphenyl)ethyl-methylamino]-2-methylpropanoic acid
CID 110838634
2-[[2-amino-1-(4-fluoro-3-methylphenyl)-2-sulfanylideneethyl]-methylamino]acetic acid
CID 84749651
2-(3-chloro-4-fluorophenyl)-2-(diethylamino)acetic acid
CID 81154831
2-[butyl(ethyl)amino]-2-(3,4-difluorophenyl)acetic acid
CID 84747042
N-benzyl-N-[2-(dimethylamino)ethyl]-2,2,2-trifluoroacetamide
CID 60707749
2-[dimethylamino-(4-fluoro-3-methylphenyl)methyl]-3-methylbutanoic acid
CID 116913163
3-(diethylamino)-2-(4-fluoro-3-methylphenyl)propanoic acid
CID 112508985

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-(dimethylamino)ethyl]amino]-2-(4-fluoro-3-methylphenyl)acetic acid?
The IUPAC name of 2-[benzyl-[2-(dimethylamino)ethyl]amino]-2-(4-fluoro-3-methylphenyl)acetic acid (CID 47000128) is 2-[benzyl-[2-(dimethylamino)ethyl]amino]-2-(4-fluoro-3-methylphenyl)acetic acid.
What is the SMILES notation for 2-[benzyl-[2-(dimethylamino)ethyl]amino]-2-(4-fluoro-3-methylphenyl)acetic acid?
The canonical SMILES for 2-[benzyl-[2-(dimethylamino)ethyl]amino]-2-(4-fluoro-3-methylphenyl)acetic acid is Cc1cc(C(C(=O)O)N(CCN(C)C)Cc2ccccc2)ccc1F.
What is the InChIKey of 2-[benzyl-[2-(dimethylamino)ethyl]amino]-2-(4-fluoro-3-methylphenyl)acetic acid?
The InChIKey is GPYDJULISJQNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN2O2/c1-15-13-17(9-10-18(15)21)19(20(24)25)23(12-11-22(2)3)14-16-7-5-4-6-8-16/h4-10,13,19H,11-12,14H2,1-3H3,(H,24,25).
What are the key properties of 2-[benzyl-[2-(dimethylamino)ethyl]amino]-2-(4-fluoro-3-methylphenyl)acetic acid?
2-[benzyl-[2-(dimethylamino)ethyl]amino]-2-(4-fluoro-3-methylphenyl)acetic acid has a molecular weight of 344.43 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-(dimethylamino)ethyl]amino]-2-(4-fluoro-3-methylphenyl)acetic acid is sourced from PubChem (CID 47000128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).