N-[1-(3-chlorophenyl)ethyl]-N-propyl-8-azabicyclo[3.2.1]octan-3-amine

C18H27ClN2 — CID 61231118

IUPACN-[1-(3-chlorophenyl)ethyl]-N-propyl-8-azabicyclo[3.2.1]octan-3-amine
SMILESCCCN(C1CC2CCC(C1)N2)C(C)c1cccc(Cl)c1
InChIInChI=1S/C18H27ClN2/c1-3-9-21(13(2)14-5-4-6-15(19)10-14)18-11-16-7-8-17(12-18)20-16/h4-6,10,13,16-18,20H,3,7-9,11-12H2,1-2H3
InChIKeyWHRFRIHCGLQHED-UHFFFAOYSA-N
MW306.88 g/mol
LogP4.40
Rot. Bonds5

About N-[1-(3-chlorophenyl)ethyl]-N-propyl-8-azabicyclo[3.2.1]octan-3-amine

N-[1-(3-chlorophenyl)ethyl]-N-propyl-8-azabicyclo[3.2.1]octan-3-amine (PubChem CID 61231118) has the molecular formula C18H27ClN2 and a molecular weight of 306.88 g/mol. Its IUPAC name is N-[1-(3-chlorophenyl)ethyl]-N-propyl-8-azabicyclo[3.2.1]octan-3-amine.

Molecular Properties

Compound NameN-[1-(3-chlorophenyl)ethyl]-N-propyl-8-azabicyclo[3.2.1]octan-3-amine
PubChem CID61231118
Molecular FormulaC18H27ClN2
Molecular Weight306.88 g/mol
Exact Mass306.19
IUPAC NameN-[1-(3-chlorophenyl)ethyl]-N-propyl-8-azabicyclo[3.2.1]octan-3-amine
SMILESCCCN(C1CC2CCC(C1)N2)C(C)c1cccc(Cl)c1
InChIInChI=1S/C18H27ClN2/c1-3-9-21(13(2)14-5-4-6-15(19)10-14)18-11-16-7-8-17(12-18)20-16/h4-6,10,13,16-18,20H,3,7-9,11-12H2,1-2H3
InChIKeyWHRFRIHCGLQHED-UHFFFAOYSA-N
XLogP4.40
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.88
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chlorophenyl)ethyl]-N-propyl-8-azabicyclo[3.2.1]octan-3-amine?
The IUPAC name of N-[1-(3-chlorophenyl)ethyl]-N-propyl-8-azabicyclo[3.2.1]octan-3-amine (CID 61231118) is N-[1-(3-chlorophenyl)ethyl]-N-propyl-8-azabicyclo[3.2.1]octan-3-amine.
What is the SMILES notation for N-[1-(3-chlorophenyl)ethyl]-N-propyl-8-azabicyclo[3.2.1]octan-3-amine?
The canonical SMILES for N-[1-(3-chlorophenyl)ethyl]-N-propyl-8-azabicyclo[3.2.1]octan-3-amine is CCCN(C1CC2CCC(C1)N2)C(C)c1cccc(Cl)c1.
What is the InChIKey of N-[1-(3-chlorophenyl)ethyl]-N-propyl-8-azabicyclo[3.2.1]octan-3-amine?
The InChIKey is WHRFRIHCGLQHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN2/c1-3-9-21(13(2)14-5-4-6-15(19)10-14)18-11-16-7-8-17(12-18)20-16/h4-6,10,13,16-18,20H,3,7-9,11-12H2,1-2H3.
What are the key properties of N-[1-(3-chlorophenyl)ethyl]-N-propyl-8-azabicyclo[3.2.1]octan-3-amine?
N-[1-(3-chlorophenyl)ethyl]-N-propyl-8-azabicyclo[3.2.1]octan-3-amine has a molecular weight of 306.88 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chlorophenyl)ethyl]-N-propyl-8-azabicyclo[3.2.1]octan-3-amine is sourced from PubChem (CID 61231118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).