(2S)-1-[4-(2-fluoro-4-pyridinyl)-2-methylphenoxy]-2,4-dimethylpentan-2-amine

C19H25FN2O — CID 118429793

IUPAC(2S)-1-[4-(2-fluoro-4-pyridinyl)-2-methylphenoxy]-2,4-dimethylpentan-2-amine
SMILESCc1cc(-c2ccnc(F)c2)ccc1OC[C@@](C)(N)CC(C)C
InChIInChI=1S/C19H25FN2O/c1-13(2)11-19(4,21)12-23-17-6-5-15(9-14(17)3)16-7-8-22-18(20)10-16/h5-10,13H,11-12,21H2,1-4H3/t19-/m0/s1
InChIKeyCNJHRPBYBRPXPD-IBGZPJMESA-N
MW316.42 g/mol
LogP4.34
Rot. Bonds6

About (2S)-1-[4-(2-fluoro-4-pyridinyl)-2-methylphenoxy]-2,4-dimethylpentan-2-amine

(2S)-1-[4-(2-fluoro-4-pyridinyl)-2-methylphenoxy]-2,4-dimethylpentan-2-amine (PubChem CID 118429793) has the molecular formula C19H25FN2O and a molecular weight of 316.42 g/mol. Its IUPAC name is (2S)-1-[4-(2-fluoro-4-pyridinyl)-2-methylphenoxy]-2,4-dimethylpentan-2-amine.

Molecular Properties

Compound Name(2S)-1-[4-(2-fluoro-4-pyridinyl)-2-methylphenoxy]-2,4-dimethylpentan-2-amine
PubChem CID118429793
Molecular FormulaC19H25FN2O
Molecular Weight316.42 g/mol
Exact Mass316.20
IUPAC Name(2S)-1-[4-(2-fluoro-4-pyridinyl)-2-methylphenoxy]-2,4-dimethylpentan-2-amine
SMILESCc1cc(-c2ccnc(F)c2)ccc1OC[C@@](C)(N)CC(C)C
InChIInChI=1S/C19H25FN2O/c1-13(2)11-19(4,21)12-23-17-6-5-15(9-14(17)3)16-7-8-22-18(20)10-16/h5-10,13H,11-12,21H2,1-4H3/t19-/m0/s1
InChIKeyCNJHRPBYBRPXPD-IBGZPJMESA-N
XLogP4.34
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

Sarizotan
CID 6918388
Pilavapadin
CID 118419773
(4s)-2'-(3,6-Dihydro-2h-Pyran-4-Yl)-4'-Fluoro-7'-(2-Fluoropyridin-3-Yl)spiro[1,3-Oxazole-4,9'-Xanthen]-2-Amine
CID 45254900
2-(2-Fluorophenoxy)-3-(piperidin-4-yl)pyridine
CID 44133851
(4r,4a's,10a'r)-8'-(2-Fluoropyridin-3-Yl)-4a'-Methyl-3',4',4a',10a'-Tetrahydro-2'h-Spiro[1,3-Oxazole-4,10'-Pyrano[3,2-B]chromen]-2-Amine
CID 67950186
(4r,4a'r,10a's)-8'-(2-Fluoropyridin-3-Yl)-4a'-Methyl-3',4',4a',10a'-Tetrahydro-2'h-Spiro[1,3-Oxazole-4,10'-Pyrano[3,2-B]chromen]-2-Amine
CID 67971215
(2S,3S)-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-2-phenylpiperidin-3-amine
CID 10499614
Spiro[1,4-oxazepine-3(2H),9'-[9H]xanthen]-5-amine, 2'-(2,2-dimethylpropoxy)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-6,7-dihydro-, (3S)-
CID 60164519
(4S)-2'-(2,2-dimethylpropoxy)-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 89997709
(4S)-2'-(2,4-difluoro-3-pyridinyl)-7'-(2,2-dimethylpropoxy)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 89997911
US10155760, Example 74
CID 91938067
US10155760, Example 23
CID 118419711

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(2-fluoro-4-pyridinyl)-2-methylphenoxy]-2,4-dimethylpentan-2-amine?
The IUPAC name of (2S)-1-[4-(2-fluoro-4-pyridinyl)-2-methylphenoxy]-2,4-dimethylpentan-2-amine (CID 118429793) is (2S)-1-[4-(2-fluoro-4-pyridinyl)-2-methylphenoxy]-2,4-dimethylpentan-2-amine.
What is the SMILES notation for (2S)-1-[4-(2-fluoro-4-pyridinyl)-2-methylphenoxy]-2,4-dimethylpentan-2-amine?
The canonical SMILES for (2S)-1-[4-(2-fluoro-4-pyridinyl)-2-methylphenoxy]-2,4-dimethylpentan-2-amine is Cc1cc(-c2ccnc(F)c2)ccc1OC[C@@](C)(N)CC(C)C.
What is the InChIKey of (2S)-1-[4-(2-fluoro-4-pyridinyl)-2-methylphenoxy]-2,4-dimethylpentan-2-amine?
The InChIKey is CNJHRPBYBRPXPD-IBGZPJMESA-N. The full InChI is InChI=1S/C19H25FN2O/c1-13(2)11-19(4,21)12-23-17-6-5-15(9-14(17)3)16-7-8-22-18(20)10-16/h5-10,13H,11-12,21H2,1-4H3/t19-/m0/s1.
What are the key properties of (2S)-1-[4-(2-fluoro-4-pyridinyl)-2-methylphenoxy]-2,4-dimethylpentan-2-amine?
(2S)-1-[4-(2-fluoro-4-pyridinyl)-2-methylphenoxy]-2,4-dimethylpentan-2-amine has a molecular weight of 316.42 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(2-fluoro-4-pyridinyl)-2-methylphenoxy]-2,4-dimethylpentan-2-amine is sourced from PubChem (CID 118429793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).