1-(3-fluoro-5-methylanilino)-3-(4-methylpentoxy)propan-2-ol

C16H26FNO2 — CID 79055009

IUPAC1-(3-fluoro-5-methylanilino)-3-(4-methylpentoxy)propan-2-ol
SMILESCc1cc(F)cc(NCC(O)COCCCC(C)C)c1
InChIInChI=1S/C16H26FNO2/c1-12(2)5-4-6-20-11-16(19)10-18-15-8-13(3)7-14(17)9-15/h7-9,12,16,18-19H,4-6,10-11H2,1-3H3
InChIKeySJAGOIGYRVERGK-UHFFFAOYSA-N
MW283.39 g/mol
LogP3.36
Rot. Bonds9

About 1-(3-fluoro-5-methylanilino)-3-(4-methylpentoxy)propan-2-ol

1-(3-fluoro-5-methylanilino)-3-(4-methylpentoxy)propan-2-ol (PubChem CID 79055009) has the molecular formula C16H26FNO2 and a molecular weight of 283.39 g/mol. Its IUPAC name is 1-(3-fluoro-5-methylanilino)-3-(4-methylpentoxy)propan-2-ol.

Molecular Properties

Compound Name1-(3-fluoro-5-methylanilino)-3-(4-methylpentoxy)propan-2-ol
PubChem CID79055009
Molecular FormulaC16H26FNO2
Molecular Weight283.39 g/mol
Exact Mass283.19
IUPAC Name1-(3-fluoro-5-methylanilino)-3-(4-methylpentoxy)propan-2-ol
SMILESCc1cc(F)cc(NCC(O)COCCCC(C)C)c1
InChIInChI=1S/C16H26FNO2/c1-12(2)5-4-6-20-11-16(19)10-18-15-8-13(3)7-14(17)9-15/h7-9,12,16,18-19H,4-6,10-11H2,1-3H3
InChIKeySJAGOIGYRVERGK-UHFFFAOYSA-N
XLogP3.36
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-difluoroanilino)-3-(4-methylpentoxy)propan-2-ol
CID 60898960
1-(2-bromo-4,6-difluoroanilino)-3-(4-methylpentoxy)propan-2-ol
CID 60900257
1-(5-fluoro-2-methylanilino)-3-(4-methylpentoxy)propan-2-ol
CID 60902028
1-(3-bromo-4-methylanilino)-3-(4-methylpentoxy)propan-2-ol
CID 63333784
1-(4-fluoro-3-methoxyanilino)-3-(4-methylpentoxy)propan-2-ol
CID 114839425
1-(2-butoxyethoxy)-3-(3,5-dimethylanilino)propan-2-ol
CID 60901639
1-(2,4-dimethylanilino)-3-(4-methylpentoxy)propan-2-ol
CID 60902815
1-(4-ethylanilino)-3-(4-methylpentoxy)propan-2-ol
CID 60900494
3-fluoro-5-methyl-N-(2-methylpropyl)aniline
CID 75356152
1-(4-methylpentoxy)-3-(3-propan-2-ylanilino)propan-2-ol
CID 60901755
1-(3-ethylanilino)-3-(4-methylpentoxy)propan-2-ol
CID 60900514
(2R)-1-(3-fluoro-5-methylanilino)propan-2-ol
CID 106932274

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-5-methylanilino)-3-(4-methylpentoxy)propan-2-ol?
The IUPAC name of 1-(3-fluoro-5-methylanilino)-3-(4-methylpentoxy)propan-2-ol (CID 79055009) is 1-(3-fluoro-5-methylanilino)-3-(4-methylpentoxy)propan-2-ol.
What is the SMILES notation for 1-(3-fluoro-5-methylanilino)-3-(4-methylpentoxy)propan-2-ol?
The canonical SMILES for 1-(3-fluoro-5-methylanilino)-3-(4-methylpentoxy)propan-2-ol is Cc1cc(F)cc(NCC(O)COCCCC(C)C)c1.
What is the InChIKey of 1-(3-fluoro-5-methylanilino)-3-(4-methylpentoxy)propan-2-ol?
The InChIKey is SJAGOIGYRVERGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26FNO2/c1-12(2)5-4-6-20-11-16(19)10-18-15-8-13(3)7-14(17)9-15/h7-9,12,16,18-19H,4-6,10-11H2,1-3H3.
What are the key properties of 1-(3-fluoro-5-methylanilino)-3-(4-methylpentoxy)propan-2-ol?
1-(3-fluoro-5-methylanilino)-3-(4-methylpentoxy)propan-2-ol has a molecular weight of 283.39 g/mol, XLogP of 3.36, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-5-methylanilino)-3-(4-methylpentoxy)propan-2-ol is sourced from PubChem (CID 79055009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).