N-(3-fluoro-5-methylphenyl)-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine

C18H27FN2 — CID 79041511

IUPACN-(3-fluoro-5-methylphenyl)-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine
SMILESCc1cc(F)cc(NC2C3CCCC2CN(C(C)C)C3)c1
InChIInChI=1S/C18H27FN2/c1-12(2)21-10-14-5-4-6-15(11-21)18(14)20-17-8-13(3)7-16(19)9-17/h7-9,12,14-15,18,20H,4-6,10-11H2,1-3H3
InChIKeyZLJKGEZLZZHSHP-UHFFFAOYSA-N
MW290.43 g/mol
LogP4.05
Rot. Bonds3

About N-(3-fluoro-5-methylphenyl)-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine

N-(3-fluoro-5-methylphenyl)-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine (PubChem CID 79041511) has the molecular formula C18H27FN2 and a molecular weight of 290.43 g/mol. Its IUPAC name is N-(3-fluoro-5-methylphenyl)-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine.

Molecular Properties

Compound NameN-(3-fluoro-5-methylphenyl)-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine
PubChem CID79041511
Molecular FormulaC18H27FN2
Molecular Weight290.43 g/mol
Exact Mass290.22
IUPAC NameN-(3-fluoro-5-methylphenyl)-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine
SMILESCc1cc(F)cc(NC2C3CCCC2CN(C(C)C)C3)c1
InChIInChI=1S/C18H27FN2/c1-12(2)21-10-14-5-4-6-15(11-21)18(14)20-17-8-13(3)7-16(19)9-17/h7-9,12,14-15,18,20H,4-6,10-11H2,1-3H3
InChIKeyZLJKGEZLZZHSHP-UHFFFAOYSA-N
XLogP4.05
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-5-methylphenyl)-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine?
The IUPAC name of N-(3-fluoro-5-methylphenyl)-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine (CID 79041511) is N-(3-fluoro-5-methylphenyl)-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine.
What is the SMILES notation for N-(3-fluoro-5-methylphenyl)-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine?
The canonical SMILES for N-(3-fluoro-5-methylphenyl)-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine is Cc1cc(F)cc(NC2C3CCCC2CN(C(C)C)C3)c1.
What is the InChIKey of N-(3-fluoro-5-methylphenyl)-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine?
The InChIKey is ZLJKGEZLZZHSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN2/c1-12(2)21-10-14-5-4-6-15(11-21)18(14)20-17-8-13(3)7-16(19)9-17/h7-9,12,14-15,18,20H,4-6,10-11H2,1-3H3.
What are the key properties of N-(3-fluoro-5-methylphenyl)-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine?
N-(3-fluoro-5-methylphenyl)-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine has a molecular weight of 290.43 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-5-methylphenyl)-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine is sourced from PubChem (CID 79041511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).