2-[[2-(4-fluoro-3-methylphenyl)ethylamino]methyl]-3-methylbutanoic acid

C15H22FNO2 — CID 115250409

IUPAC2-[[2-(4-fluoro-3-methylphenyl)ethylamino]methyl]-3-methylbutanoic acid
SMILESCc1cc(CCNCC(C(=O)O)C(C)C)ccc1F
InChIInChI=1S/C15H22FNO2/c1-10(2)13(15(18)19)9-17-7-6-12-4-5-14(16)11(3)8-12/h4-5,8,10,13,17H,6-7,9H2,1-3H3,(H,18,19)
InChIKeyHVWUSSFYYATCME-UHFFFAOYSA-N
MW267.34 g/mol
LogP2.62
Rot. Bonds7

About 2-[[2-(4-fluoro-3-methylphenyl)ethylamino]methyl]-3-methylbutanoic acid

2-[[2-(4-fluoro-3-methylphenyl)ethylamino]methyl]-3-methylbutanoic acid (PubChem CID 115250409) has the molecular formula C15H22FNO2 and a molecular weight of 267.34 g/mol. Its IUPAC name is 2-[[2-(4-fluoro-3-methylphenyl)ethylamino]methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(4-fluoro-3-methylphenyl)ethylamino]methyl]-3-methylbutanoic acid
PubChem CID115250409
Molecular FormulaC15H22FNO2
Molecular Weight267.34 g/mol
Exact Mass267.16
IUPAC Name2-[[2-(4-fluoro-3-methylphenyl)ethylamino]methyl]-3-methylbutanoic acid
SMILESCc1cc(CCNCC(C(=O)O)C(C)C)ccc1F
InChIInChI=1S/C15H22FNO2/c1-10(2)13(15(18)19)9-17-7-6-12-4-5-14(16)11(3)8-12/h4-5,8,10,13,17H,6-7,9H2,1-3H3,(H,18,19)
InChIKeyHVWUSSFYYATCME-UHFFFAOYSA-N
XLogP2.62
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.34
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(4-chlorophenyl)ethylamino]methyl]-3-methylbutanoic acid
CID 115250406
2-[(4-fluoro-3-methylanilino)methyl]-3-methylbutanoic acid
CID 115250170
N'-[2-(4-fluoro-3-methylphenyl)ethyl]-2,2-dimethylpropane-1,3-diamine
CID 115200147
[2-(4-fluoro-3-methylphenyl)ethylamino]methanethiol
CID 115228200
N'-[2-(4-fluoro-3-methylphenyl)ethyl]methanediamine
CID 115226004
3-[2-(4-fluorophenyl)ethylamino]-2-methylpropanoic acid
CID 43538395
N-[2-(3-fluoro-4-methylphenyl)ethyl]-2-methylpropan-1-amine
CID 64866859
N-[2-(4-fluoro-3-methylphenyl)ethyl]-2-hydroxyacetamide
CID 115140036
1-[2-(4-fluoro-3-methylphenyl)ethyl]-3-methylurea
CID 115169314
2-[(4-fluoro-3-methylphenyl)methyl]propanedioic acid
CID 170895434
4-amino-N-[2-(4-fluoro-3-methylphenyl)ethyl]-4-methylpentanamide
CID 115157607
2-[[(4-fluoro-3-methylphenyl)methylamino]methyl]butanoic acid
CID 115249888

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-fluoro-3-methylphenyl)ethylamino]methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[[2-(4-fluoro-3-methylphenyl)ethylamino]methyl]-3-methylbutanoic acid (CID 115250409) is 2-[[2-(4-fluoro-3-methylphenyl)ethylamino]methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[2-(4-fluoro-3-methylphenyl)ethylamino]methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[[2-(4-fluoro-3-methylphenyl)ethylamino]methyl]-3-methylbutanoic acid is Cc1cc(CCNCC(C(=O)O)C(C)C)ccc1F.
What is the InChIKey of 2-[[2-(4-fluoro-3-methylphenyl)ethylamino]methyl]-3-methylbutanoic acid?
The InChIKey is HVWUSSFYYATCME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FNO2/c1-10(2)13(15(18)19)9-17-7-6-12-4-5-14(16)11(3)8-12/h4-5,8,10,13,17H,6-7,9H2,1-3H3,(H,18,19).
What are the key properties of 2-[[2-(4-fluoro-3-methylphenyl)ethylamino]methyl]-3-methylbutanoic acid?
2-[[2-(4-fluoro-3-methylphenyl)ethylamino]methyl]-3-methylbutanoic acid has a molecular weight of 267.34 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-fluoro-3-methylphenyl)ethylamino]methyl]-3-methylbutanoic acid is sourced from PubChem (CID 115250409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).