N-[[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-pyridin-2-yl-8-azabicyclo[3.2.1]octan-3-yl]methyl]ethanamine

C28H31Cl2N3 — CID 16733371

IUPACN-[[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-pyridin-2-yl-8-azabicyclo[3.2.1]octan-3-yl]methyl]ethanamine
SMILESCCNCC1(c2ccccn2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIInChI=1S/C28H31Cl2N3/c1-2-31-19-28(26-13-7-8-16-32-26)17-20-14-15-21(18-28)33(20)27(22-9-3-5-11-24(22)29)23-10-4-6-12-25(23)30/h3-13,16,20-21,27,31H,2,14-15,17-19H2,1H3/t20-,21+,28?
InChIKeyMMQKLOZOSNBOMG-QOEARLRASA-N
MW480.48 g/mol
LogP6.65
Rot. Bonds7

About N-[[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-pyridin-2-yl-8-azabicyclo[3.2.1]octan-3-yl]methyl]ethanamine

N-[[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-pyridin-2-yl-8-azabicyclo[3.2.1]octan-3-yl]methyl]ethanamine (PubChem CID 16733371) has the molecular formula C28H31Cl2N3 and a molecular weight of 480.48 g/mol. Its IUPAC name is N-[[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-pyridin-2-yl-8-azabicyclo[3.2.1]octan-3-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-pyridin-2-yl-8-azabicyclo[3.2.1]octan-3-yl]methyl]ethanamine
PubChem CID16733371
Molecular FormulaC28H31Cl2N3
Molecular Weight480.48 g/mol
Exact Mass479.19
IUPAC NameN-[[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-pyridin-2-yl-8-azabicyclo[3.2.1]octan-3-yl]methyl]ethanamine
SMILESCCNCC1(c2ccccn2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIInChI=1S/C28H31Cl2N3/c1-2-31-19-28(26-13-7-8-16-32-26)17-20-14-15-21(18-28)33(20)27(22-9-3-5-11-24(22)29)23-10-4-6-12-25(23)30/h3-13,16,20-21,27,31H,2,14-15,17-19H2,1H3/t20-,21+,28?
InChIKeyMMQKLOZOSNBOMG-QOEARLRASA-N
XLogP6.65
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.48
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-pyridin-2-yl-8-azabicyclo[3.2.1]octan-3-yl]methyl]ethanamine?
The IUPAC name of N-[[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-pyridin-2-yl-8-azabicyclo[3.2.1]octan-3-yl]methyl]ethanamine (CID 16733371) is N-[[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-pyridin-2-yl-8-azabicyclo[3.2.1]octan-3-yl]methyl]ethanamine.
What is the SMILES notation for N-[[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-pyridin-2-yl-8-azabicyclo[3.2.1]octan-3-yl]methyl]ethanamine?
The canonical SMILES for N-[[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-pyridin-2-yl-8-azabicyclo[3.2.1]octan-3-yl]methyl]ethanamine is CCNCC1(c2ccccn2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl.
What is the InChIKey of N-[[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-pyridin-2-yl-8-azabicyclo[3.2.1]octan-3-yl]methyl]ethanamine?
The InChIKey is MMQKLOZOSNBOMG-QOEARLRASA-N. The full InChI is InChI=1S/C28H31Cl2N3/c1-2-31-19-28(26-13-7-8-16-32-26)17-20-14-15-21(18-28)33(20)27(22-9-3-5-11-24(22)29)23-10-4-6-12-25(23)30/h3-13,16,20-21,27,31H,2,14-15,17-19H2,1H3/t20-,21+,28?.
What are the key properties of N-[[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-pyridin-2-yl-8-azabicyclo[3.2.1]octan-3-yl]methyl]ethanamine?
N-[[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-pyridin-2-yl-8-azabicyclo[3.2.1]octan-3-yl]methyl]ethanamine has a molecular weight of 480.48 g/mol, XLogP of 6.65, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-pyridin-2-yl-8-azabicyclo[3.2.1]octan-3-yl]methyl]ethanamine is sourced from PubChem (CID 16733371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).