9-(2,5-dichloro-4-methylphenyl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine

C17H24Cl2N2 — CID 104728325

IUPAC9-(2,5-dichloro-4-methylphenyl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine
SMILESCCNC1CC2CCCC(C1)N2c1cc(Cl)c(C)cc1Cl
InChIInChI=1S/C17H24Cl2N2/c1-3-20-12-8-13-5-4-6-14(9-12)21(13)17-10-15(18)11(2)7-16(17)19/h7,10,12-14,20H,3-6,8-9H2,1-2H3
InChIKeyRINURCYCKWEUHD-UHFFFAOYSA-N
MW327.30 g/mol
LogP4.80
Rot. Bonds3

About 9-(2,5-dichloro-4-methylphenyl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine

9-(2,5-dichloro-4-methylphenyl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine (PubChem CID 104728325) has the molecular formula C17H24Cl2N2 and a molecular weight of 327.30 g/mol. Its IUPAC name is 9-(2,5-dichloro-4-methylphenyl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine.

Molecular Properties

Compound Name9-(2,5-dichloro-4-methylphenyl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine
PubChem CID104728325
Molecular FormulaC17H24Cl2N2
Molecular Weight327.30 g/mol
Exact Mass326.13
IUPAC Name9-(2,5-dichloro-4-methylphenyl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine
SMILESCCNC1CC2CCCC(C1)N2c1cc(Cl)c(C)cc1Cl
InChIInChI=1S/C17H24Cl2N2/c1-3-20-12-8-13-5-4-6-14(9-12)21(13)17-10-15(18)11(2)7-16(17)19/h7,10,12-14,20H,3-6,8-9H2,1-2H3
InChIKeyRINURCYCKWEUHD-UHFFFAOYSA-N
XLogP4.80
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.30
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

9-(3-chloro-4-methylphenyl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 62713793
9-(4-chloro-2-methylphenyl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 62714697
8-(3-chloro-4-methylphenyl)-N-ethyl-8-azabicyclo[3.2.1]octan-3-amine
CID 62739467
9-(3,5-dichloro-4-fluorophenyl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 107579272
8-(2-chloro-4-iodophenyl)-N-ethyl-8-azabicyclo[3.2.1]octan-3-amine
CID 107608015
8-(4-bromo-2-chlorophenyl)-N-ethyl-8-azabicyclo[3.2.1]octan-3-amine
CID 62740346
8-(2-chloro-5-fluorophenyl)-N-ethyl-8-azabicyclo[3.2.1]octan-3-amine
CID 107531408
9-(2,5-dichloro-4-methylphenyl)-9-azabicyclo[3.3.1]nonan-3-one
CID 104728321
9-(4-chloro-2-methylphenyl)-N-propyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 62714698
N-ethyl-8-(2,4,6-trichlorophenyl)-8-azabicyclo[3.2.1]octan-3-amine
CID 62739482
N-methyl-8-(2,4,5-trichlorophenyl)-8-azabicyclo[3.2.1]octan-3-amine
CID 55106953
N-ethyl-9-(3-fluoro-2-methylphenyl)-9-azabicyclo[3.3.1]nonan-3-amine
CID 62713995

Frequently Asked Questions

What is the IUPAC name of 9-(2,5-dichloro-4-methylphenyl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine?
The IUPAC name of 9-(2,5-dichloro-4-methylphenyl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine (CID 104728325) is 9-(2,5-dichloro-4-methylphenyl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine.
What is the SMILES notation for 9-(2,5-dichloro-4-methylphenyl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine?
The canonical SMILES for 9-(2,5-dichloro-4-methylphenyl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine is CCNC1CC2CCCC(C1)N2c1cc(Cl)c(C)cc1Cl.
What is the InChIKey of 9-(2,5-dichloro-4-methylphenyl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine?
The InChIKey is RINURCYCKWEUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24Cl2N2/c1-3-20-12-8-13-5-4-6-14(9-12)21(13)17-10-15(18)11(2)7-16(17)19/h7,10,12-14,20H,3-6,8-9H2,1-2H3.
What are the key properties of 9-(2,5-dichloro-4-methylphenyl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine?
9-(2,5-dichloro-4-methylphenyl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine has a molecular weight of 327.30 g/mol, XLogP of 4.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,5-dichloro-4-methylphenyl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine is sourced from PubChem (CID 104728325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).