N-methyl-8-(2,4,5-trichlorophenyl)-8-azabicyclo[3.2.1]octan-3-amine

C14H17Cl3N2 — CID 55106953

IUPACN-methyl-8-(2,4,5-trichlorophenyl)-8-azabicyclo[3.2.1]octan-3-amine
SMILESCNC1CC2CCC(C1)N2c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C14H17Cl3N2/c1-18-8-4-9-2-3-10(5-8)19(9)14-7-12(16)11(15)6-13(14)17/h6-10,18H,2-5H2,1H3
InChIKeyCDNNMFDNRCFGOU-UHFFFAOYSA-N
MW319.66 g/mol
LogP4.37
Rot. Bonds2

About N-methyl-8-(2,4,5-trichlorophenyl)-8-azabicyclo[3.2.1]octan-3-amine

N-methyl-8-(2,4,5-trichlorophenyl)-8-azabicyclo[3.2.1]octan-3-amine (PubChem CID 55106953) has the molecular formula C14H17Cl3N2 and a molecular weight of 319.66 g/mol. Its IUPAC name is N-methyl-8-(2,4,5-trichlorophenyl)-8-azabicyclo[3.2.1]octan-3-amine.

Molecular Properties

Compound NameN-methyl-8-(2,4,5-trichlorophenyl)-8-azabicyclo[3.2.1]octan-3-amine
PubChem CID55106953
Molecular FormulaC14H17Cl3N2
Molecular Weight319.66 g/mol
Exact Mass318.05
IUPAC NameN-methyl-8-(2,4,5-trichlorophenyl)-8-azabicyclo[3.2.1]octan-3-amine
SMILESCNC1CC2CCC(C1)N2c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C14H17Cl3N2/c1-18-8-4-9-2-3-10(5-8)19(9)14-7-12(16)11(15)6-13(14)17/h6-10,18H,2-5H2,1H3
InChIKeyCDNNMFDNRCFGOU-UHFFFAOYSA-N
XLogP4.37
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.66
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-8-(2,4,5-trichlorophenyl)-8-azabicyclo[3.2.1]octan-3-amine?
The IUPAC name of N-methyl-8-(2,4,5-trichlorophenyl)-8-azabicyclo[3.2.1]octan-3-amine (CID 55106953) is N-methyl-8-(2,4,5-trichlorophenyl)-8-azabicyclo[3.2.1]octan-3-amine.
What is the SMILES notation for N-methyl-8-(2,4,5-trichlorophenyl)-8-azabicyclo[3.2.1]octan-3-amine?
The canonical SMILES for N-methyl-8-(2,4,5-trichlorophenyl)-8-azabicyclo[3.2.1]octan-3-amine is CNC1CC2CCC(C1)N2c1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of N-methyl-8-(2,4,5-trichlorophenyl)-8-azabicyclo[3.2.1]octan-3-amine?
The InChIKey is CDNNMFDNRCFGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl3N2/c1-18-8-4-9-2-3-10(5-8)19(9)14-7-12(16)11(15)6-13(14)17/h6-10,18H,2-5H2,1H3.
What are the key properties of N-methyl-8-(2,4,5-trichlorophenyl)-8-azabicyclo[3.2.1]octan-3-amine?
N-methyl-8-(2,4,5-trichlorophenyl)-8-azabicyclo[3.2.1]octan-3-amine has a molecular weight of 319.66 g/mol, XLogP of 4.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-8-(2,4,5-trichlorophenyl)-8-azabicyclo[3.2.1]octan-3-amine is sourced from PubChem (CID 55106953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).