N-[6-(5-fluoro-2-methylcyclohexyl)-2,2-dimethyloctan-3-yl]-N-(2-methylpropyl)pyrrolidin-3-amine

C25H49FN2 — CID 135196483

IUPACN-[6-(5-fluoro-2-methylcyclohexyl)-2,2-dimethyloctan-3-yl]-N-(2-methylpropyl)pyrrolidin-3-amine
SMILESCCC(CCC(N(CC(C)C)C1CCNC1)C(C)(C)C)C1CC(F)CCC1C
InChIInChI=1S/C25H49FN2/c1-8-20(23-15-21(26)11-9-19(23)4)10-12-24(25(5,6)7)28(17-18(2)3)22-13-14-27-16-22/h18-24,27H,8-17H2,1-7H3
InChIKeyXHIAKALIICHECO-UHFFFAOYSA-N
MW396.68 g/mol
LogP6.30
Rot. Bonds9

About N-[6-(5-fluoro-2-methylcyclohexyl)-2,2-dimethyloctan-3-yl]-N-(2-methylpropyl)pyrrolidin-3-amine

N-[6-(5-fluoro-2-methylcyclohexyl)-2,2-dimethyloctan-3-yl]-N-(2-methylpropyl)pyrrolidin-3-amine (PubChem CID 135196483) has the molecular formula C25H49FN2 and a molecular weight of 396.68 g/mol. Its IUPAC name is N-[6-(5-fluoro-2-methylcyclohexyl)-2,2-dimethyloctan-3-yl]-N-(2-methylpropyl)pyrrolidin-3-amine.

Molecular Properties

Compound NameN-[6-(5-fluoro-2-methylcyclohexyl)-2,2-dimethyloctan-3-yl]-N-(2-methylpropyl)pyrrolidin-3-amine
PubChem CID135196483
Molecular FormulaC25H49FN2
Molecular Weight396.68 g/mol
Exact Mass396.39
IUPAC NameN-[6-(5-fluoro-2-methylcyclohexyl)-2,2-dimethyloctan-3-yl]-N-(2-methylpropyl)pyrrolidin-3-amine
SMILESCCC(CCC(N(CC(C)C)C1CCNC1)C(C)(C)C)C1CC(F)CCC1C
InChIInChI=1S/C25H49FN2/c1-8-20(23-15-21(26)11-9-19(23)4)10-12-24(25(5,6)7)28(17-18(2)3)22-13-14-27-16-22/h18-24,27H,8-17H2,1-7H3
InChIKeyXHIAKALIICHECO-UHFFFAOYSA-N
XLogP6.30
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.68
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[6-(5-fluoro-2-methylcyclohexyl)-2,2-dimethyloctan-3-yl]-N-(2-methylpropyl)pyrrolidin-3-amine?
The IUPAC name of N-[6-(5-fluoro-2-methylcyclohexyl)-2,2-dimethyloctan-3-yl]-N-(2-methylpropyl)pyrrolidin-3-amine (CID 135196483) is N-[6-(5-fluoro-2-methylcyclohexyl)-2,2-dimethyloctan-3-yl]-N-(2-methylpropyl)pyrrolidin-3-amine.
What is the SMILES notation for N-[6-(5-fluoro-2-methylcyclohexyl)-2,2-dimethyloctan-3-yl]-N-(2-methylpropyl)pyrrolidin-3-amine?
The canonical SMILES for N-[6-(5-fluoro-2-methylcyclohexyl)-2,2-dimethyloctan-3-yl]-N-(2-methylpropyl)pyrrolidin-3-amine is CCC(CCC(N(CC(C)C)C1CCNC1)C(C)(C)C)C1CC(F)CCC1C.
What is the InChIKey of N-[6-(5-fluoro-2-methylcyclohexyl)-2,2-dimethyloctan-3-yl]-N-(2-methylpropyl)pyrrolidin-3-amine?
The InChIKey is XHIAKALIICHECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H49FN2/c1-8-20(23-15-21(26)11-9-19(23)4)10-12-24(25(5,6)7)28(17-18(2)3)22-13-14-27-16-22/h18-24,27H,8-17H2,1-7H3.
What are the key properties of N-[6-(5-fluoro-2-methylcyclohexyl)-2,2-dimethyloctan-3-yl]-N-(2-methylpropyl)pyrrolidin-3-amine?
N-[6-(5-fluoro-2-methylcyclohexyl)-2,2-dimethyloctan-3-yl]-N-(2-methylpropyl)pyrrolidin-3-amine has a molecular weight of 396.68 g/mol, XLogP of 6.30, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(5-fluoro-2-methylcyclohexyl)-2,2-dimethyloctan-3-yl]-N-(2-methylpropyl)pyrrolidin-3-amine is sourced from PubChem (CID 135196483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).