methyl 2-[[2-(3-fluorophenyl)ethylamino]methyl]-3-methylbutanoate

C15H22FNO2 — CID 115253437

IUPACmethyl 2-[[2-(3-fluorophenyl)ethylamino]methyl]-3-methylbutanoate
SMILESCOC(=O)C(CNCCc1cccc(F)c1)C(C)C
InChIInChI=1S/C15H22FNO2/c1-11(2)14(15(18)19-3)10-17-8-7-12-5-4-6-13(16)9-12/h4-6,9,11,14,17H,7-8,10H2,1-3H3
InChIKeyCWSSUIAERBYVFX-UHFFFAOYSA-N
MW267.34 g/mol
LogP2.40
Rot. Bonds7

About methyl 2-[[2-(3-fluorophenyl)ethylamino]methyl]-3-methylbutanoate

methyl 2-[[2-(3-fluorophenyl)ethylamino]methyl]-3-methylbutanoate (PubChem CID 115253437) has the molecular formula C15H22FNO2 and a molecular weight of 267.34 g/mol. Its IUPAC name is methyl 2-[[2-(3-fluorophenyl)ethylamino]methyl]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(3-fluorophenyl)ethylamino]methyl]-3-methylbutanoate
PubChem CID115253437
Molecular FormulaC15H22FNO2
Molecular Weight267.34 g/mol
Exact Mass267.16
IUPAC Namemethyl 2-[[2-(3-fluorophenyl)ethylamino]methyl]-3-methylbutanoate
SMILESCOC(=O)C(CNCCc1cccc(F)c1)C(C)C
InChIInChI=1S/C15H22FNO2/c1-11(2)14(15(18)19-3)10-17-8-7-12-5-4-6-13(16)9-12/h4-6,9,11,14,17H,7-8,10H2,1-3H3
InChIKeyCWSSUIAERBYVFX-UHFFFAOYSA-N
XLogP2.40
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.34
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-[[2-(3-fluorophenyl)ethylamino]methyl]-3-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-methyl-2-[(2-phenylethylamino)methyl]butanoate
CID 14442921
ethyl 2-[2-(3-fluorophenyl)ethylamino]propanoate
CID 55134787
methyl 3-methyl-2-[[2-(1H-pyrrol-3-yl)ethylamino]methyl]butanoate
CID 115253432
3-amino-4-[2-(3-fluorophenyl)ethylamino]butanoic acid
CID 115241834
N-[2-(3-fluorophenyl)ethyl]-2-methylbutane-1,4-diamine
CID 115202786
2-amino-N-[2-(3-fluorophenyl)ethyl]-3-methylbutanamide
CID 43566282
(2S)-2-amino-N-[2-(3-fluorophenyl)ethyl]propanamide
CID 61145838
4-[2-(3-fluorophenyl)ethylamino]-2-methylbutanoic acid
CID 115220897
methyl 2-amino-5-(3-fluorophenyl)pentanoate
CID 116851642
2-amino-N-[2-(3-fluorophenyl)ethyl]-3-methylpentanamide
CID 43566279
1-(2,2-dimethoxyethyl)-3-[2-(3-fluorophenyl)ethyl]urea
CID 108901254
N-[2-[2-(3-fluorophenyl)ethylamino]ethyl]acetamide
CID 103605841

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(3-fluorophenyl)ethylamino]methyl]-3-methylbutanoate?
The IUPAC name of methyl 2-[[2-(3-fluorophenyl)ethylamino]methyl]-3-methylbutanoate (CID 115253437) is methyl 2-[[2-(3-fluorophenyl)ethylamino]methyl]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[[2-(3-fluorophenyl)ethylamino]methyl]-3-methylbutanoate?
The canonical SMILES for methyl 2-[[2-(3-fluorophenyl)ethylamino]methyl]-3-methylbutanoate is COC(=O)C(CNCCc1cccc(F)c1)C(C)C.
What is the InChIKey of methyl 2-[[2-(3-fluorophenyl)ethylamino]methyl]-3-methylbutanoate?
The InChIKey is CWSSUIAERBYVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FNO2/c1-11(2)14(15(18)19-3)10-17-8-7-12-5-4-6-13(16)9-12/h4-6,9,11,14,17H,7-8,10H2,1-3H3.
What are the key properties of methyl 2-[[2-(3-fluorophenyl)ethylamino]methyl]-3-methylbutanoate?
methyl 2-[[2-(3-fluorophenyl)ethylamino]methyl]-3-methylbutanoate has a molecular weight of 267.34 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(3-fluorophenyl)ethylamino]methyl]-3-methylbutanoate is sourced from PubChem (CID 115253437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).