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

C14H23FN2O — CID 106348410

IUPAC3-(2-amino-4-fluoro-5-methylanilino)-4,4-dimethylpentan-1-ol
SMILESCc1cc(NC(CCO)C(C)(C)C)c(N)cc1F
InChIInChI=1S/C14H23FN2O/c1-9-7-12(11(16)8-10(9)15)17-13(5-6-18)14(2,3)4/h7-8,13,17-18H,5-6,16H2,1-4H3
InChIKeyYXOCIEKSCMOVFV-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.93
Rot. Bonds4

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

3-(2-amino-4-fluoro-5-methylanilino)-4,4-dimethylpentan-1-ol (PubChem CID 106348410) has the molecular formula C14H23FN2O and a molecular weight of 254.35 g/mol. Its IUPAC name is 3-(2-amino-4-fluoro-5-methylanilino)-4,4-dimethylpentan-1-ol.

Molecular Properties

Compound Name3-(2-amino-4-fluoro-5-methylanilino)-4,4-dimethylpentan-1-ol
PubChem CID106348410
Molecular FormulaC14H23FN2O
Molecular Weight254.35 g/mol
Exact Mass254.18
IUPAC Name3-(2-amino-4-fluoro-5-methylanilino)-4,4-dimethylpentan-1-ol
SMILESCc1cc(NC(CCO)C(C)(C)C)c(N)cc1F
InChIInChI=1S/C14H23FN2O/c1-9-7-12(11(16)8-10(9)15)17-13(5-6-18)14(2,3)4/h7-8,13,17-18H,5-6,16H2,1-4H3
InChIKeyYXOCIEKSCMOVFV-UHFFFAOYSA-N
XLogP2.93
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.93
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-4-chloroanilino)-4,4-dimethylpentan-1-ol
CID 106348362
3-(2-amino-4-fluoro-5-methylanilino)-3-methylpentan-1-ol
CID 114152904
3-(2-aminoanilino)-4,4-dimethylpentan-1-ol
CID 106348387
1-(2-amino-4-fluoro-5-methylanilino)-2-methylpropan-2-ol
CID 103590481
3-(2-amino-4-fluoro-5-methylanilino)-2-methylpropan-1-ol
CID 103590479
3-(4-amino-2-bromoanilino)-4,4-dimethylpentan-1-ol
CID 106348344
4-fluoro-5-methyl-1-N-(2-methylprop-2-enyl)benzene-1,2-diamine
CID 103590813
4-fluoro-1-N-(1-methoxypentan-2-yl)-5-methylbenzene-1,2-diamine
CID 103590454
2-fluoro-6-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]benzoic acid
CID 114177524
3-[2-(2-amino-4-fluoro-5-methylanilino)ethylsulfanyl]propan-1-ol
CID 114171723
5-amino-2-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]benzenesulfonamide
CID 106348379
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)-4,4-dimethylpentan-1-ol?
The IUPAC name of 3-(2-amino-4-fluoro-5-methylanilino)-4,4-dimethylpentan-1-ol (CID 106348410) is 3-(2-amino-4-fluoro-5-methylanilino)-4,4-dimethylpentan-1-ol.
What is the SMILES notation for 3-(2-amino-4-fluoro-5-methylanilino)-4,4-dimethylpentan-1-ol?
The canonical SMILES for 3-(2-amino-4-fluoro-5-methylanilino)-4,4-dimethylpentan-1-ol is Cc1cc(NC(CCO)C(C)(C)C)c(N)cc1F.
What is the InChIKey of 3-(2-amino-4-fluoro-5-methylanilino)-4,4-dimethylpentan-1-ol?
The InChIKey is YXOCIEKSCMOVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23FN2O/c1-9-7-12(11(16)8-10(9)15)17-13(5-6-18)14(2,3)4/h7-8,13,17-18H,5-6,16H2,1-4H3.
What are the key properties of 3-(2-amino-4-fluoro-5-methylanilino)-4,4-dimethylpentan-1-ol?
3-(2-amino-4-fluoro-5-methylanilino)-4,4-dimethylpentan-1-ol has a molecular weight of 254.35 g/mol, XLogP of 2.93, 4 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)-4,4-dimethylpentan-1-ol is sourced from PubChem (CID 106348410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).