N-[(2S)-2-(2-fluoro-4-methylphenyl)-4-methyl-3-methylidenepentyl]oxan-4-amine

C19H28FNO — CID 121380484

IUPACN-[(2S)-2-(2-fluoro-4-methylphenyl)-4-methyl-3-methylidenepentyl]oxan-4-amine
SMILESC=C(C(C)C)[C@H](CNC1CCOCC1)c1ccc(C)cc1F
InChIInChI=1S/C19H28FNO/c1-13(2)15(4)18(12-21-16-7-9-22-10-8-16)17-6-5-14(3)11-19(17)20/h5-6,11,13,16,18,21H,4,7-10,12H2,1-3H3/t18-/m0/s1
InChIKeyOVNYPACYFUHOMM-SFHVURJKSA-N
MW305.44 g/mol
LogP4.20
Rot. Bonds6

About N-[(2S)-2-(2-fluoro-4-methylphenyl)-4-methyl-3-methylidenepentyl]oxan-4-amine

N-[(2S)-2-(2-fluoro-4-methylphenyl)-4-methyl-3-methylidenepentyl]oxan-4-amine (PubChem CID 121380484) has the molecular formula C19H28FNO and a molecular weight of 305.44 g/mol. Its IUPAC name is N-[(2S)-2-(2-fluoro-4-methylphenyl)-4-methyl-3-methylidenepentyl]oxan-4-amine.

Molecular Properties

Compound NameN-[(2S)-2-(2-fluoro-4-methylphenyl)-4-methyl-3-methylidenepentyl]oxan-4-amine
PubChem CID121380484
Molecular FormulaC19H28FNO
Molecular Weight305.44 g/mol
Exact Mass305.22
IUPAC NameN-[(2S)-2-(2-fluoro-4-methylphenyl)-4-methyl-3-methylidenepentyl]oxan-4-amine
SMILESC=C(C(C)C)[C@H](CNC1CCOCC1)c1ccc(C)cc1F
InChIInChI=1S/C19H28FNO/c1-13(2)15(4)18(12-21-16-7-9-22-10-8-16)17-6-5-14(3)11-19(17)20/h5-6,11,13,16,18,21H,4,7-10,12H2,1-3H3/t18-/m0/s1
InChIKeyOVNYPACYFUHOMM-SFHVURJKSA-N
XLogP4.20
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(4-chloro-2-fluorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one
CID 59670813
N-[(2-fluoro-5-methylphenyl)methyl]oxan-4-amine
CID 115632214
2-(cyclopropylamino)-1-(2,4-dimethylphenyl)ethanol
CID 45096959
2-(2-fluoro-4-methylanilino)-N-(oxan-4-yl)acetamide
CID 63099891
1-(2-fluoro-5-methylphenyl)-2-(oxan-4-yl)ethanol
CID 115789568
(2R)-1-(2,4-dimethylphenoxy)-3-(oxan-4-ylamino)propan-2-ol
CID 39767536
(2S)-1-(2,4-dimethylphenoxy)-3-(oxan-4-ylamino)propan-2-ol
CID 39767533
(1S)-1-(4-chloro-3-fluorophenyl)-2-(oxan-4-ylamino)ethanol
CID 97328969
2-[2-(1-aminoethyl)-5-methylphenoxy]-N-(oxan-4-yl)acetamide
CID 63639424
cyclobutyl-(2-fluoro-4-methylphenyl)methanol
CID 115837888
1-(4-methylphenoxy)-3-(oxan-4-ylamino)propan-2-ol;hydrochloride
CID 122714533
(2S)-1-(oxan-4-ylamino)-2-[4-(trifluoromethyl)phenyl]pentan-3-one
CID 162561663

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(2-fluoro-4-methylphenyl)-4-methyl-3-methylidenepentyl]oxan-4-amine?
The IUPAC name of N-[(2S)-2-(2-fluoro-4-methylphenyl)-4-methyl-3-methylidenepentyl]oxan-4-amine (CID 121380484) is N-[(2S)-2-(2-fluoro-4-methylphenyl)-4-methyl-3-methylidenepentyl]oxan-4-amine.
What is the SMILES notation for N-[(2S)-2-(2-fluoro-4-methylphenyl)-4-methyl-3-methylidenepentyl]oxan-4-amine?
The canonical SMILES for N-[(2S)-2-(2-fluoro-4-methylphenyl)-4-methyl-3-methylidenepentyl]oxan-4-amine is C=C(C(C)C)[C@H](CNC1CCOCC1)c1ccc(C)cc1F.
What is the InChIKey of N-[(2S)-2-(2-fluoro-4-methylphenyl)-4-methyl-3-methylidenepentyl]oxan-4-amine?
The InChIKey is OVNYPACYFUHOMM-SFHVURJKSA-N. The full InChI is InChI=1S/C19H28FNO/c1-13(2)15(4)18(12-21-16-7-9-22-10-8-16)17-6-5-14(3)11-19(17)20/h5-6,11,13,16,18,21H,4,7-10,12H2,1-3H3/t18-/m0/s1.
What are the key properties of N-[(2S)-2-(2-fluoro-4-methylphenyl)-4-methyl-3-methylidenepentyl]oxan-4-amine?
N-[(2S)-2-(2-fluoro-4-methylphenyl)-4-methyl-3-methylidenepentyl]oxan-4-amine has a molecular weight of 305.44 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(2-fluoro-4-methylphenyl)-4-methyl-3-methylidenepentyl]oxan-4-amine is sourced from PubChem (CID 121380484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).