methyl 6-amino-2-(4-fluoro-3,5-dimethylanilino)hexanoate

C15H23FN2O2 — CID 69169743

IUPACmethyl 6-amino-2-(4-fluoro-3,5-dimethylanilino)hexanoate
SMILESCOC(=O)C(CCCCN)Nc1cc(C)c(F)c(C)c1
InChIInChI=1S/C15H23FN2O2/c1-10-8-12(9-11(2)14(10)16)18-13(15(19)20-3)6-4-5-7-17/h8-9,13,18H,4-7,17H2,1-3H3
InChIKeyHCHZTWSEUKRHLJ-UHFFFAOYSA-N
MW282.36 g/mol
LogP2.53
Rot. Bonds7

About methyl 6-amino-2-(4-fluoro-3,5-dimethylanilino)hexanoate

methyl 6-amino-2-(4-fluoro-3,5-dimethylanilino)hexanoate (PubChem CID 69169743) has the molecular formula C15H23FN2O2 and a molecular weight of 282.36 g/mol. Its IUPAC name is methyl 6-amino-2-(4-fluoro-3,5-dimethylanilino)hexanoate.

Molecular Properties

Compound Namemethyl 6-amino-2-(4-fluoro-3,5-dimethylanilino)hexanoate
PubChem CID69169743
Molecular FormulaC15H23FN2O2
Molecular Weight282.36 g/mol
Exact Mass282.17
IUPAC Namemethyl 6-amino-2-(4-fluoro-3,5-dimethylanilino)hexanoate
SMILESCOC(=O)C(CCCCN)Nc1cc(C)c(F)c(C)c1
InChIInChI=1S/C15H23FN2O2/c1-10-8-12(9-11(2)14(10)16)18-13(15(19)20-3)6-4-5-7-17/h8-9,13,18H,4-7,17H2,1-3H3
InChIKeyHCHZTWSEUKRHLJ-UHFFFAOYSA-N
XLogP2.53
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(3,5-difluoroanilino)non-8-enoate
CID 66915358
methyl 2-(3-fluoro-5-methylanilino)pentanoate
CID 79050514
(2R)-6-(2,5-dimethylpyrrol-1-yl)-2-(4-fluoro-3,5-dimethylanilino)-N-hydroxyhexanamide
CID 88537074
methyl 2-(3,4-difluoroanilino)non-8-enoate
CID 66915558
methyl 2-(4-fluoroanilino)hexanoate
CID 61353749
benzyl N-[5-(4-fluoro-3,5-dimethylanilino)-6-(hydroxyamino)-6-oxohexyl]carbamate
CID 87720869
methyl 2-(4-chloroanilino)octanoate
CID 63525918
2-(4-fluoro-3,5-dimethylanilino)propanamide
CID 143730573
methyl 2-(2-methylanilino)nonanoate
CID 63523567
methyl 2-(2,5-difluoroanilino)hexanoate
CID 103232812
methyl 2-anilinooctanoate
CID 54889679
ethyl (2R)-5-amino-2-[3-chloro-5-(trifluoromethyl)anilino]pentanoate
CID 162612299

Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-2-(4-fluoro-3,5-dimethylanilino)hexanoate?
The IUPAC name of methyl 6-amino-2-(4-fluoro-3,5-dimethylanilino)hexanoate (CID 69169743) is methyl 6-amino-2-(4-fluoro-3,5-dimethylanilino)hexanoate.
What is the SMILES notation for methyl 6-amino-2-(4-fluoro-3,5-dimethylanilino)hexanoate?
The canonical SMILES for methyl 6-amino-2-(4-fluoro-3,5-dimethylanilino)hexanoate is COC(=O)C(CCCCN)Nc1cc(C)c(F)c(C)c1.
What is the InChIKey of methyl 6-amino-2-(4-fluoro-3,5-dimethylanilino)hexanoate?
The InChIKey is HCHZTWSEUKRHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FN2O2/c1-10-8-12(9-11(2)14(10)16)18-13(15(19)20-3)6-4-5-7-17/h8-9,13,18H,4-7,17H2,1-3H3.
What are the key properties of methyl 6-amino-2-(4-fluoro-3,5-dimethylanilino)hexanoate?
methyl 6-amino-2-(4-fluoro-3,5-dimethylanilino)hexanoate has a molecular weight of 282.36 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-2-(4-fluoro-3,5-dimethylanilino)hexanoate is sourced from PubChem (CID 69169743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).