ethane;N-(4-fluoro-2,6-dimethylphenyl)-2,3-dipropyloctanamide;methanamine

C25H47FN2O — CID 155693316

IUPACethane;N-(4-fluoro-2,6-dimethylphenyl)-2,3-dipropyloctanamide;methanamine
SMILESCC.CCCCCC(CCC)C(CCC)C(=O)Nc1c(C)cc(F)cc1C.CN
InChIInChI=1S/C22H36FNO.C2H6.CH5N/c1-6-9-10-13-18(11-7-2)20(12-8-3)22(25)24-21-16(4)14-19(23)15-17(21)5;2*1-2/h14-15,18,20H,6-13H2,1-5H3,(H,24,25);1-2H3;2H2,1H3
InChIKeyMDUYIRCAKZIRKT-UHFFFAOYSA-N
MW410.66 g/mol
LogP7.40
Rot. Bonds11

About ethane;N-(4-fluoro-2,6-dimethylphenyl)-2,3-dipropyloctanamide;methanamine

ethane;N-(4-fluoro-2,6-dimethylphenyl)-2,3-dipropyloctanamide;methanamine (PubChem CID 155693316) has the molecular formula C25H47FN2O and a molecular weight of 410.66 g/mol. Its IUPAC name is ethane;N-(4-fluoro-2,6-dimethylphenyl)-2,3-dipropyloctanamide;methanamine.

Molecular Properties

Compound Nameethane;N-(4-fluoro-2,6-dimethylphenyl)-2,3-dipropyloctanamide;methanamine
PubChem CID155693316
Molecular FormulaC25H47FN2O
Molecular Weight410.66 g/mol
Exact Mass410.37
IUPAC Nameethane;N-(4-fluoro-2,6-dimethylphenyl)-2,3-dipropyloctanamide;methanamine
SMILESCC.CCCCCC(CCC)C(CCC)C(=O)Nc1c(C)cc(F)cc1C.CN
InChIInChI=1S/C22H36FNO.C2H6.CH5N/c1-6-9-10-13-18(11-7-2)20(12-8-3)22(25)24-21-16(4)14-19(23)15-17(21)5;2*1-2/h14-15,18,20H,6-13H2,1-5H3,(H,24,25);1-2H3;2H2,1H3
InChIKeyMDUYIRCAKZIRKT-UHFFFAOYSA-N
XLogP7.40
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.66
LogP ≤ 57.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;N-(4-fluoro-2,6-dimethylphenyl)-2-(1-methylpyrrolidin-1-ium-1-yl)pentanamide
CID 155693361
[1-(4-fluoro-2,6-dimethylanilino)-1-oxobutan-2-yl]-dimethyl-sulfidoazanium
CID 155692415
(2S)-2-amino-N-(2,4,6-trimethylphenyl)hexanamide
CID 103830837
2-ethyl-N-[4-(hydroxymethyl)-2,6-dimethylphenyl]heptanamide
CID 168944628
(2S)-2-amino-N-(2,4,6-trifluorophenyl)hexanamide
CID 107145817
2-propyl-N-(2,4,6-trimethylphenyl)pentanamide
CID 11841490
N-(4-fluoro-2,6-dimethylphenyl)propanamide;yttrium
CID 159722509
carbanide;N-(4-fluoro-2,6-dimethylphenyl)pentanamide;platinum
CID 156737620
(2S)-2-amino-N-(2,6-dichloro-4-fluorophenyl)hexanamide
CID 107146373
1-(4-fluoro-2,6-dimethylphenyl)heptan-1-ol
CID 106879533
2-amino-N-(4-fluoro-2-methylphenyl)hexanamide
CID 54928581
(2S)-2-amino-N-(3-fluoro-5-methylphenyl)hexanamide
CID 103950769

Frequently Asked Questions

What is the IUPAC name of ethane;N-(4-fluoro-2,6-dimethylphenyl)-2,3-dipropyloctanamide;methanamine?
The IUPAC name of ethane;N-(4-fluoro-2,6-dimethylphenyl)-2,3-dipropyloctanamide;methanamine (CID 155693316) is ethane;N-(4-fluoro-2,6-dimethylphenyl)-2,3-dipropyloctanamide;methanamine.
What is the SMILES notation for ethane;N-(4-fluoro-2,6-dimethylphenyl)-2,3-dipropyloctanamide;methanamine?
The canonical SMILES for ethane;N-(4-fluoro-2,6-dimethylphenyl)-2,3-dipropyloctanamide;methanamine is CC.CCCCCC(CCC)C(CCC)C(=O)Nc1c(C)cc(F)cc1C.CN.
What is the InChIKey of ethane;N-(4-fluoro-2,6-dimethylphenyl)-2,3-dipropyloctanamide;methanamine?
The InChIKey is MDUYIRCAKZIRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36FNO.C2H6.CH5N/c1-6-9-10-13-18(11-7-2)20(12-8-3)22(25)24-21-16(4)14-19(23)15-17(21)5;2*1-2/h14-15,18,20H,6-13H2,1-5H3,(H,24,25);1-2H3;2H2,1H3.
What are the key properties of ethane;N-(4-fluoro-2,6-dimethylphenyl)-2,3-dipropyloctanamide;methanamine?
ethane;N-(4-fluoro-2,6-dimethylphenyl)-2,3-dipropyloctanamide;methanamine has a molecular weight of 410.66 g/mol, XLogP of 7.40, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-(4-fluoro-2,6-dimethylphenyl)-2,3-dipropyloctanamide;methanamine is sourced from PubChem (CID 155693316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).