(1R,6S)-9-benzyl-3,9-diazabicyclo[4.2.1]nonane

C14H20N2 — CID 51893403

IUPAC(1R,6S)-9-benzyl-3,9-diazabicyclo[4.2.1]nonane
SMILESc1ccc(CN2[C@@H]3CCNC[C@H]2CC3)cc1
InChIInChI=1S/C14H20N2/c1-2-4-12(5-3-1)11-16-13-6-7-14(16)10-15-9-8-13/h1-5,13-15H,6-11H2/t13-,14+/m0/s1
InChIKeyWJNTXJZFBOWQPF-UONOGXRCSA-N
MW216.33 g/mol
LogP2.01
Rot. Bonds2

About (1R,6S)-9-benzyl-3,9-diazabicyclo[4.2.1]nonane

(1R,6S)-9-benzyl-3,9-diazabicyclo[4.2.1]nonane (PubChem CID 51893403) has the molecular formula C14H20N2 and a molecular weight of 216.33 g/mol. Its IUPAC name is (1R,6S)-9-benzyl-3,9-diazabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name(1R,6S)-9-benzyl-3,9-diazabicyclo[4.2.1]nonane
PubChem CID51893403
Molecular FormulaC14H20N2
Molecular Weight216.33 g/mol
Exact Mass216.16
IUPAC Name(1R,6S)-9-benzyl-3,9-diazabicyclo[4.2.1]nonane
SMILESc1ccc(CN2[C@@H]3CCNC[C@H]2CC3)cc1
InChIInChI=1S/C14H20N2/c1-2-4-12(5-3-1)11-16-13-6-7-14(16)10-15-9-8-13/h1-5,13-15H,6-11H2/t13-,14+/m0/s1
InChIKeyWJNTXJZFBOWQPF-UONOGXRCSA-N
XLogP2.01
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.33
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,6R)-10-benzyl-3,10-diazabicyclo[4.3.1]decane
CID 98049755
(1R,5S)-8-benzyl-8-azabicyclo[3.2.1]octane
CID 67134573
(1R,6R)-9-[(4-propoxyphenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane
CID 98295740
9-[[4-(cyclopropylmethoxy)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120843930
9-[(2,6-difluorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane
CID 120966791
8-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octane
CID 58946811
9-benzyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane;hydrochloride
CID 68843951
1-benzyl-3-pyrrolidin-3-ylimidazolidin-2-one
CID 82384888
9-[(4-chloro-2-fluorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120843894
(1R,5S)-8-benzyl-3-chloro-8-azabicyclo[3.2.1]octane
CID 13382844
(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-amine
CID 12832104
1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-phenylmethoxyethanone
CID 50976391

Frequently Asked Questions

What is the IUPAC name of (1R,6S)-9-benzyl-3,9-diazabicyclo[4.2.1]nonane?
The IUPAC name of (1R,6S)-9-benzyl-3,9-diazabicyclo[4.2.1]nonane (CID 51893403) is (1R,6S)-9-benzyl-3,9-diazabicyclo[4.2.1]nonane.
What is the SMILES notation for (1R,6S)-9-benzyl-3,9-diazabicyclo[4.2.1]nonane?
The canonical SMILES for (1R,6S)-9-benzyl-3,9-diazabicyclo[4.2.1]nonane is c1ccc(CN2[C@@H]3CCNC[C@H]2CC3)cc1.
What is the InChIKey of (1R,6S)-9-benzyl-3,9-diazabicyclo[4.2.1]nonane?
The InChIKey is WJNTXJZFBOWQPF-UONOGXRCSA-N. The full InChI is InChI=1S/C14H20N2/c1-2-4-12(5-3-1)11-16-13-6-7-14(16)10-15-9-8-13/h1-5,13-15H,6-11H2/t13-,14+/m0/s1.
What are the key properties of (1R,6S)-9-benzyl-3,9-diazabicyclo[4.2.1]nonane?
(1R,6S)-9-benzyl-3,9-diazabicyclo[4.2.1]nonane has a molecular weight of 216.33 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-9-benzyl-3,9-diazabicyclo[4.2.1]nonane is sourced from PubChem (CID 51893403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).