(1S,5S)-3-benzhydryl-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonane

C22H28N2 — CID 6355536

IUPAC(1S,5S)-3-benzhydryl-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonane
SMILESC[C@]12CNC[C@@](C)(CN(C(c3ccccc3)c3ccccc3)C1)C2
InChIInChI=1S/C22H28N2/c1-21-13-22(2,15-23-14-21)17-24(16-21)20(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,20,23H,13-17H2,1-2H3/t21-,22-/m0/s1
InChIKeySJMBNLLHJPEHNV-VXKWHMMOSA-N
MW320.48 g/mol
LogP4.10
Rot. Bonds3

About (1S,5S)-3-benzhydryl-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonane

(1S,5S)-3-benzhydryl-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonane (PubChem CID 6355536) has the molecular formula C22H28N2 and a molecular weight of 320.48 g/mol. Its IUPAC name is (1S,5S)-3-benzhydryl-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name(1S,5S)-3-benzhydryl-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonane
PubChem CID6355536
Molecular FormulaC22H28N2
Molecular Weight320.48 g/mol
Exact Mass320.23
IUPAC Name(1S,5S)-3-benzhydryl-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonane
SMILESC[C@]12CNC[C@@](C)(CN(C(c3ccccc3)c3ccccc3)C1)C2
InChIInChI=1S/C22H28N2/c1-21-13-22(2,15-23-14-21)17-24(16-21)20(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,20,23H,13-17H2,1-2H3/t21-,22-/m0/s1
InChIKeySJMBNLLHJPEHNV-VXKWHMMOSA-N
XLogP4.10
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.48
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-benzhydryl-3,3-dimethylazetidine;1-benzhydryl-3-methylazetidin-3-ol;3-methylazetidin-3-ol
CID 158144824
(1R,5R)-1,5-dimethyl-3-propan-2-yl-3,7-diazabicyclo[3.3.1]nonane
CID 98114726
(1S,5S)-3-benzhydryl-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonan-9-ol
CID 6355846
1-[(S)-(3-methylphenyl)-phenylmethyl]piperazine
CID 92754605
5-benzhydryl-2-methyl-1-oxa-5-azaspiro[2.3]hexane
CID 167092209
1-[(S)-(4-methoxyphenyl)-phenylmethyl]piperazine
CID 7047760
1-[(4-ethylphenyl)-phenylmethyl]piperazine
CID 3530514
1-[phenyl(pyridin-4-yl)methyl]piperazine
CID 5035634
1-[(R)-(4-chlorophenyl)-phenylmethyl]piperazine;dihydrochloride
CID 24745687
(1-benzhydryl-3-methylazetidin-3-yl)methylcarbamic acid
CID 66953063
1-(1-benzhydryl-3-fluoroazetidin-3-yl)-N,N-dimethylmethanamine
CID 122504704
1-benzhydryl-3-(sulfanylmethyl)azetidin-3-ol
CID 89059165

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-3-benzhydryl-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonane?
The IUPAC name of (1S,5S)-3-benzhydryl-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonane (CID 6355536) is (1S,5S)-3-benzhydryl-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonane.
What is the SMILES notation for (1S,5S)-3-benzhydryl-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonane?
The canonical SMILES for (1S,5S)-3-benzhydryl-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonane is C[C@]12CNC[C@@](C)(CN(C(c3ccccc3)c3ccccc3)C1)C2.
What is the InChIKey of (1S,5S)-3-benzhydryl-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonane?
The InChIKey is SJMBNLLHJPEHNV-VXKWHMMOSA-N. The full InChI is InChI=1S/C22H28N2/c1-21-13-22(2,15-23-14-21)17-24(16-21)20(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,20,23H,13-17H2,1-2H3/t21-,22-/m0/s1.
What are the key properties of (1S,5S)-3-benzhydryl-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonane?
(1S,5S)-3-benzhydryl-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonane has a molecular weight of 320.48 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-3-benzhydryl-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonane is sourced from PubChem (CID 6355536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).