methyl 4-[4-fluoro-2-[(propan-2-ylamino)methyl]phenoxy]butanoate

C15H22FNO3 — CID 107696219

IUPACmethyl 4-[4-fluoro-2-[(propan-2-ylamino)methyl]phenoxy]butanoate
SMILESCOC(=O)CCCOc1ccc(F)cc1CNC(C)C
InChIInChI=1S/C15H22FNO3/c1-11(2)17-10-12-9-13(16)6-7-14(12)20-8-4-5-15(18)19-3/h6-7,9,11,17H,4-5,8,10H2,1-3H3
InChIKeyJJFLJJPZMMKPPG-UHFFFAOYSA-N
MW283.34 g/mol
LogP2.66
Rot. Bonds8

About methyl 4-[4-fluoro-2-[(propan-2-ylamino)methyl]phenoxy]butanoate

methyl 4-[4-fluoro-2-[(propan-2-ylamino)methyl]phenoxy]butanoate (PubChem CID 107696219) has the molecular formula C15H22FNO3 and a molecular weight of 283.34 g/mol. Its IUPAC name is methyl 4-[4-fluoro-2-[(propan-2-ylamino)methyl]phenoxy]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-fluoro-2-[(propan-2-ylamino)methyl]phenoxy]butanoate
PubChem CID107696219
Molecular FormulaC15H22FNO3
Molecular Weight283.34 g/mol
Exact Mass283.16
IUPAC Namemethyl 4-[4-fluoro-2-[(propan-2-ylamino)methyl]phenoxy]butanoate
SMILESCOC(=O)CCCOc1ccc(F)cc1CNC(C)C
InChIInChI=1S/C15H22FNO3/c1-11(2)17-10-12-9-13(16)6-7-14(12)20-8-4-5-15(18)19-3/h6-7,9,11,17H,4-5,8,10H2,1-3H3
InChIKeyJJFLJJPZMMKPPG-UHFFFAOYSA-N
XLogP2.66
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.34
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]propanoate
CID 63949714
N-[[5-fluoro-2-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]propan-2-amine
CID 107696192
methyl 4-[4-chloro-2-[(2-methylpropylamino)methyl]phenoxy]butanoate
CID 63056201
4-[[4-fluoro-2-[(propan-2-ylamino)methyl]phenoxy]methyl]phenol
CID 107696082
1-[4-fluoro-2-[(propan-2-ylamino)methyl]phenoxy]-2,3-dimethylbutan-2-ol
CID 107696197
N-[[5-fluoro-2-(4-methoxybutan-2-yloxy)phenyl]methyl]propan-2-amine
CID 107696080
methyl 4-[2-bromo-6-[(propan-2-ylamino)methyl]phenoxy]butanoate
CID 61390517
N-[[2-(3-fluoropropoxy)-5-methoxyphenyl]methyl]propan-2-amine
CID 81106019
methyl 4-[2-[(tert-butylamino)methyl]-4-methylphenoxy]butanoate
CID 63326685
3-[4-fluoro-2-(hydroxymethyl)phenoxy]-N-propan-2-ylpropanamide
CID 107698389
N-[[5-fluoro-2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]methyl]propan-2-amine
CID 107696232
N-[[5-(4-fluorophenyl)-2-methoxyphenyl]methyl]propan-2-amine
CID 61025376

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-fluoro-2-[(propan-2-ylamino)methyl]phenoxy]butanoate?
The IUPAC name of methyl 4-[4-fluoro-2-[(propan-2-ylamino)methyl]phenoxy]butanoate (CID 107696219) is methyl 4-[4-fluoro-2-[(propan-2-ylamino)methyl]phenoxy]butanoate.
What is the SMILES notation for methyl 4-[4-fluoro-2-[(propan-2-ylamino)methyl]phenoxy]butanoate?
The canonical SMILES for methyl 4-[4-fluoro-2-[(propan-2-ylamino)methyl]phenoxy]butanoate is COC(=O)CCCOc1ccc(F)cc1CNC(C)C.
What is the InChIKey of methyl 4-[4-fluoro-2-[(propan-2-ylamino)methyl]phenoxy]butanoate?
The InChIKey is JJFLJJPZMMKPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FNO3/c1-11(2)17-10-12-9-13(16)6-7-14(12)20-8-4-5-15(18)19-3/h6-7,9,11,17H,4-5,8,10H2,1-3H3.
What are the key properties of methyl 4-[4-fluoro-2-[(propan-2-ylamino)methyl]phenoxy]butanoate?
methyl 4-[4-fluoro-2-[(propan-2-ylamino)methyl]phenoxy]butanoate has a molecular weight of 283.34 g/mol, XLogP of 2.66, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-fluoro-2-[(propan-2-ylamino)methyl]phenoxy]butanoate is sourced from PubChem (CID 107696219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).