2-[2-fluoro-N-methyl-5-[(1-phenylethylamino)methyl]anilino]acetic acid

C18H21FN2O2 — CID 84753724

IUPAC2-[2-fluoro-N-methyl-5-[(1-phenylethylamino)methyl]anilino]acetic acid
SMILESCC(NCc1ccc(F)c(N(C)CC(=O)O)c1)c1ccccc1
InChIInChI=1S/C18H21FN2O2/c1-13(15-6-4-3-5-7-15)20-11-14-8-9-16(19)17(10-14)21(2)12-18(22)23/h3-10,13,20H,11-12H2,1-2H3,(H,22,23)
InChIKeyBHJYAHFAPRQKSH-UHFFFAOYSA-N
MW316.38 g/mol
LogP3.20
Rot. Bonds7

About 2-[2-fluoro-N-methyl-5-[(1-phenylethylamino)methyl]anilino]acetic acid

2-[2-fluoro-N-methyl-5-[(1-phenylethylamino)methyl]anilino]acetic acid (PubChem CID 84753724) has the molecular formula C18H21FN2O2 and a molecular weight of 316.38 g/mol. Its IUPAC name is 2-[2-fluoro-N-methyl-5-[(1-phenylethylamino)methyl]anilino]acetic acid.

Molecular Properties

Compound Name2-[2-fluoro-N-methyl-5-[(1-phenylethylamino)methyl]anilino]acetic acid
PubChem CID84753724
Molecular FormulaC18H21FN2O2
Molecular Weight316.38 g/mol
Exact Mass316.16
IUPAC Name2-[2-fluoro-N-methyl-5-[(1-phenylethylamino)methyl]anilino]acetic acid
SMILESCC(NCc1ccc(F)c(N(C)CC(=O)O)c1)c1ccccc1
InChIInChI=1S/C18H21FN2O2/c1-13(15-6-4-3-5-7-15)20-11-14-8-9-16(19)17(10-14)21(2)12-18(22)23/h3-10,13,20H,11-12H2,1-2H3,(H,22,23)
InChIKeyBHJYAHFAPRQKSH-UHFFFAOYSA-N
XLogP3.20
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[3-[carboxymethyl(methyl)amino]-4-fluorophenyl]methylamino]acetic acid
CID 84753712
(1S)-N-[(4-chloro-3-fluorophenyl)methyl]-1-phenylethanamine
CID 78950457
N-[(4-fluorophenyl)methyl]-1-phenylethanamine
CID 2758971
3-[[3-[carboxymethyl(methyl)amino]-4-fluorophenyl]methyl-ethylamino]propanoic acid
CID 84753123
(1R)-N-[(3-fluoro-4-methoxyphenyl)methyl]-1-phenylethanamine
CID 55257635
4-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-2-fluorobenzoic acid
CID 106700279
2-fluoro-N,N-dimethyl-5-[(propan-2-ylamino)methyl]aniline
CID 84753813
2-fluoro-4-[[1-(3-fluorophenyl)ethylamino]methyl]benzoic acid
CID 106699898
N,N-dimethyl-4-[[[(1S)-1-phenylethyl]amino]methyl]aniline
CID 961203
2-[2-fluoro-N-methyl-4-[(propan-2-ylamino)methyl]anilino]-N,N-dimethylacetamide
CID 43375206
3-[2-fluoro-5-[(propan-2-ylamino)methyl]-N-propylanilino]propanoic acid
CID 84754015
4-[[[(1R)-1-phenylethyl]amino]methyl]-2-[[[(1S)-1-phenylethyl]amino]methyl]phenol
CID 71178152

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-N-methyl-5-[(1-phenylethylamino)methyl]anilino]acetic acid?
The IUPAC name of 2-[2-fluoro-N-methyl-5-[(1-phenylethylamino)methyl]anilino]acetic acid (CID 84753724) is 2-[2-fluoro-N-methyl-5-[(1-phenylethylamino)methyl]anilino]acetic acid.
What is the SMILES notation for 2-[2-fluoro-N-methyl-5-[(1-phenylethylamino)methyl]anilino]acetic acid?
The canonical SMILES for 2-[2-fluoro-N-methyl-5-[(1-phenylethylamino)methyl]anilino]acetic acid is CC(NCc1ccc(F)c(N(C)CC(=O)O)c1)c1ccccc1.
What is the InChIKey of 2-[2-fluoro-N-methyl-5-[(1-phenylethylamino)methyl]anilino]acetic acid?
The InChIKey is BHJYAHFAPRQKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O2/c1-13(15-6-4-3-5-7-15)20-11-14-8-9-16(19)17(10-14)21(2)12-18(22)23/h3-10,13,20H,11-12H2,1-2H3,(H,22,23).
What are the key properties of 2-[2-fluoro-N-methyl-5-[(1-phenylethylamino)methyl]anilino]acetic acid?
2-[2-fluoro-N-methyl-5-[(1-phenylethylamino)methyl]anilino]acetic acid has a molecular weight of 316.38 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-N-methyl-5-[(1-phenylethylamino)methyl]anilino]acetic acid is sourced from PubChem (CID 84753724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).