N-(3-chloro-4-propan-2-yloxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine

C17H25ClN2O — CID 43727165

IUPACN-(3-chloro-4-propan-2-yloxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
SMILESCC(C)Oc1ccc(NC2CC3CCC(C2)N3C)cc1Cl
InChIInChI=1S/C17H25ClN2O/c1-11(2)21-17-7-4-12(10-16(17)18)19-13-8-14-5-6-15(9-13)20(14)3/h4,7,10-11,13-15,19H,5-6,8-9H2,1-3H3
InChIKeyGZOAPFUTGFKVNZ-UHFFFAOYSA-N
MW308.85 g/mol
LogP4.16
Rot. Bonds4

About N-(3-chloro-4-propan-2-yloxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine

N-(3-chloro-4-propan-2-yloxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine (PubChem CID 43727165) has the molecular formula C17H25ClN2O and a molecular weight of 308.85 g/mol. Its IUPAC name is N-(3-chloro-4-propan-2-yloxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine.

Molecular Properties

Compound NameN-(3-chloro-4-propan-2-yloxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
PubChem CID43727165
Molecular FormulaC17H25ClN2O
Molecular Weight308.85 g/mol
Exact Mass308.17
IUPAC NameN-(3-chloro-4-propan-2-yloxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
SMILESCC(C)Oc1ccc(NC2CC3CCC(C2)N3C)cc1Cl
InChIInChI=1S/C17H25ClN2O/c1-11(2)21-17-7-4-12(10-16(17)18)19-13-8-14-5-6-15(9-13)20(14)3/h4,7,10-11,13-15,19H,5-6,8-9H2,1-3H3
InChIKeyGZOAPFUTGFKVNZ-UHFFFAOYSA-N
XLogP4.16
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.85
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-propan-2-yloxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine?
The IUPAC name of N-(3-chloro-4-propan-2-yloxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine (CID 43727165) is N-(3-chloro-4-propan-2-yloxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine.
What is the SMILES notation for N-(3-chloro-4-propan-2-yloxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine?
The canonical SMILES for N-(3-chloro-4-propan-2-yloxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine is CC(C)Oc1ccc(NC2CC3CCC(C2)N3C)cc1Cl.
What is the InChIKey of N-(3-chloro-4-propan-2-yloxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine?
The InChIKey is GZOAPFUTGFKVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O/c1-11(2)21-17-7-4-12(10-16(17)18)19-13-8-14-5-6-15(9-13)20(14)3/h4,7,10-11,13-15,19H,5-6,8-9H2,1-3H3.
What are the key properties of N-(3-chloro-4-propan-2-yloxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine?
N-(3-chloro-4-propan-2-yloxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine has a molecular weight of 308.85 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-propan-2-yloxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine is sourced from PubChem (CID 43727165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).