3-(2-amino-4-fluoro-5-methylanilino)-3-methylpentan-1-ol

C13H21FN2O — CID 114152904

IUPAC3-(2-amino-4-fluoro-5-methylanilino)-3-methylpentan-1-ol
SMILESCCC(C)(CCO)Nc1cc(C)c(F)cc1N
InChIInChI=1S/C13H21FN2O/c1-4-13(3,5-6-17)16-12-7-9(2)10(14)8-11(12)15/h7-8,16-17H,4-6,15H2,1-3H3
InChIKeyQYHSCXWLJRNVQN-UHFFFAOYSA-N
MW240.32 g/mol
LogP2.68
Rot. Bonds5

About 3-(2-amino-4-fluoro-5-methylanilino)-3-methylpentan-1-ol

3-(2-amino-4-fluoro-5-methylanilino)-3-methylpentan-1-ol (PubChem CID 114152904) has the molecular formula C13H21FN2O and a molecular weight of 240.32 g/mol. Its IUPAC name is 3-(2-amino-4-fluoro-5-methylanilino)-3-methylpentan-1-ol.

Molecular Properties

Compound Name3-(2-amino-4-fluoro-5-methylanilino)-3-methylpentan-1-ol
PubChem CID114152904
Molecular FormulaC13H21FN2O
Molecular Weight240.32 g/mol
Exact Mass240.16
IUPAC Name3-(2-amino-4-fluoro-5-methylanilino)-3-methylpentan-1-ol
SMILESCCC(C)(CCO)Nc1cc(C)c(F)cc1N
InChIInChI=1S/C13H21FN2O/c1-4-13(3,5-6-17)16-12-7-9(2)10(14)8-11(12)15/h7-8,16-17H,4-6,15H2,1-3H3
InChIKeyQYHSCXWLJRNVQN-UHFFFAOYSA-N
XLogP2.68
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-amino-5-bromoanilino)-3-methylpentan-1-ol
CID 106167096
3-(2-amino-4-fluoro-5-methylanilino)-4,4-dimethylpentan-1-ol
CID 106348410
3-[(3-amino-4-pyridinyl)amino]-3-methylpentan-1-ol
CID 106166860
1-(2-amino-4-fluoro-5-methylanilino)-2-methylpropan-2-ol
CID 103590481
3-(3-amino-5-fluoroanilino)-3-methylpentan-1-ol
CID 106166911
2,4-difluoro-N-(1-hydroxy-3-methylpentan-3-yl)-5-methylbenzamide
CID 103945944
3-(2-amino-4-fluoro-5-methylanilino)-2-methylpropan-1-ol
CID 103590479
4-fluoro-5-methyl-1-N-(2-methylprop-2-enyl)benzene-1,2-diamine
CID 103590813
3-[2-(2-amino-4-fluoro-5-methylanilino)ethylsulfanyl]propan-1-ol
CID 114171723
2-fluoro-6-[(1-hydroxy-3-methylpentan-3-yl)amino]benzonitrile
CID 103768337
4-fluoro-1-N-hexyl-5-methylbenzene-1,2-diamine
CID 103590438
4-fluoro-5-methyl-1-N-(2-methyl-2-methylsulfanylpropyl)benzene-1,2-diamine
CID 103590744

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-4-fluoro-5-methylanilino)-3-methylpentan-1-ol?
The IUPAC name of 3-(2-amino-4-fluoro-5-methylanilino)-3-methylpentan-1-ol (CID 114152904) is 3-(2-amino-4-fluoro-5-methylanilino)-3-methylpentan-1-ol.
What is the SMILES notation for 3-(2-amino-4-fluoro-5-methylanilino)-3-methylpentan-1-ol?
The canonical SMILES for 3-(2-amino-4-fluoro-5-methylanilino)-3-methylpentan-1-ol is CCC(C)(CCO)Nc1cc(C)c(F)cc1N.
What is the InChIKey of 3-(2-amino-4-fluoro-5-methylanilino)-3-methylpentan-1-ol?
The InChIKey is QYHSCXWLJRNVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2O/c1-4-13(3,5-6-17)16-12-7-9(2)10(14)8-11(12)15/h7-8,16-17H,4-6,15H2,1-3H3.
What are the key properties of 3-(2-amino-4-fluoro-5-methylanilino)-3-methylpentan-1-ol?
3-(2-amino-4-fluoro-5-methylanilino)-3-methylpentan-1-ol has a molecular weight of 240.32 g/mol, XLogP of 2.68, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-4-fluoro-5-methylanilino)-3-methylpentan-1-ol is sourced from PubChem (CID 114152904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).