2-[(5-fluoro-2-methylphenyl)methyl-methylamino]propanoic acid

C12H16FNO2 — CID 105372419

IUPAC2-[(5-fluoro-2-methylphenyl)methyl-methylamino]propanoic acid
SMILESCc1ccc(F)cc1CN(C)C(C)C(=O)O
InChIInChI=1S/C12H16FNO2/c1-8-4-5-11(13)6-10(8)7-14(3)9(2)12(15)16/h4-6,9H,7H2,1-3H3,(H,15,16)
InChIKeyXKSYNGDPPJZOTD-UHFFFAOYSA-N
MW225.26 g/mol
LogP2.04
Rot. Bonds4

About 2-[(5-fluoro-2-methylphenyl)methyl-methylamino]propanoic acid

2-[(5-fluoro-2-methylphenyl)methyl-methylamino]propanoic acid (PubChem CID 105372419) has the molecular formula C12H16FNO2 and a molecular weight of 225.26 g/mol. Its IUPAC name is 2-[(5-fluoro-2-methylphenyl)methyl-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(5-fluoro-2-methylphenyl)methyl-methylamino]propanoic acid
PubChem CID105372419
Molecular FormulaC12H16FNO2
Molecular Weight225.26 g/mol
Exact Mass225.12
IUPAC Name2-[(5-fluoro-2-methylphenyl)methyl-methylamino]propanoic acid
SMILESCc1ccc(F)cc1CN(C)C(C)C(=O)O
InChIInChI=1S/C12H16FNO2/c1-8-4-5-11(13)6-10(8)7-14(3)9(2)12(15)16/h4-6,9H,7H2,1-3H3,(H,15,16)
InChIKeyXKSYNGDPPJZOTD-UHFFFAOYSA-N
XLogP2.04
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.26
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]propanoic acid
CID 62637971
2-[(5-fluoro-2-nitrophenyl)methyl-methylamino]propanoic acid;hydrochloride
CID 119912726
2-[methyl-[(2-methylphenyl)methyl]amino]propanoic acid
CID 61412127
2-[(4-fluorophenyl)methyl-methylamino]propanoic acid
CID 61413497
2-[2-acetamidoethyl-[(5-fluoro-2-methylphenyl)methyl]amino]propanoic acid
CID 122039389
2-[2-(5-fluoro-2-methoxyphenyl)ethyl-methylamino]propanoic acid
CID 117042003
2-[(2-hydroxyphenyl)methyl-methylamino]propanoic acid
CID 65060241
2-[methyl-[[2-(2-methylphenyl)phenyl]methyl]amino]propanoic acid
CID 122036926
2-[[butan-2-yl(methyl)amino]methyl]-4-fluorobenzoic acid
CID 107907522
N-fluoro-1-(5-fluoro-2-methylphenyl)-N-methylmethanamine
CID 142839672
2-[(2,4-difluorophenyl)methyl-methylamino]-N-(3-fluoro-4-methylphenyl)propanamide
CID 24664447
2-[(5-fluoro-2-methylphenyl)methyl]butanoic acid
CID 105372500

Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoro-2-methylphenyl)methyl-methylamino]propanoic acid?
The IUPAC name of 2-[(5-fluoro-2-methylphenyl)methyl-methylamino]propanoic acid (CID 105372419) is 2-[(5-fluoro-2-methylphenyl)methyl-methylamino]propanoic acid.
What is the SMILES notation for 2-[(5-fluoro-2-methylphenyl)methyl-methylamino]propanoic acid?
The canonical SMILES for 2-[(5-fluoro-2-methylphenyl)methyl-methylamino]propanoic acid is Cc1ccc(F)cc1CN(C)C(C)C(=O)O.
What is the InChIKey of 2-[(5-fluoro-2-methylphenyl)methyl-methylamino]propanoic acid?
The InChIKey is XKSYNGDPPJZOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO2/c1-8-4-5-11(13)6-10(8)7-14(3)9(2)12(15)16/h4-6,9H,7H2,1-3H3,(H,15,16).
What are the key properties of 2-[(5-fluoro-2-methylphenyl)methyl-methylamino]propanoic acid?
2-[(5-fluoro-2-methylphenyl)methyl-methylamino]propanoic acid has a molecular weight of 225.26 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluoro-2-methylphenyl)methyl-methylamino]propanoic acid is sourced from PubChem (CID 105372419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).