(1S,5S)-3-benzyl-3,6-diazabicyclo[3.1.1]heptane

C12H16N2 — CID 98061344

IUPAC(1S,5S)-3-benzyl-3,6-diazabicyclo[3.1.1]heptane
SMILESc1ccc(CN2C[C@@H]3C[C@@H](C2)N3)cc1
InChIInChI=1S/C12H16N2/c1-2-4-10(5-3-1)7-14-8-11-6-12(9-14)13-11/h1-5,11-13H,6-9H2/t11-,12-/m0/s1
InChIKeyHSMOPMLUYDDHIO-RYUDHWBXSA-N
MW188.27 g/mol
LogP1.23
Rot. Bonds2

About (1S,5S)-3-benzyl-3,6-diazabicyclo[3.1.1]heptane

(1S,5S)-3-benzyl-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 98061344) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is (1S,5S)-3-benzyl-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name(1S,5S)-3-benzyl-3,6-diazabicyclo[3.1.1]heptane
PubChem CID98061344
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC Name(1S,5S)-3-benzyl-3,6-diazabicyclo[3.1.1]heptane
SMILESc1ccc(CN2C[C@@H]3C[C@@H](C2)N3)cc1
InChIInChI=1S/C12H16N2/c1-2-4-10(5-3-1)7-14-8-11-6-12(9-14)13-11/h1-5,11-13H,6-9H2/t11-,12-/m0/s1
InChIKeyHSMOPMLUYDDHIO-RYUDHWBXSA-N
XLogP1.23
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-benzyl-3,6-diazabicyclo[3.2.1]octane
CID 67130828
(1S,5S)-3-benzyl-3-azabicyclo[3.1.0]hexane
CID 98048046
3-(3,6-diazabicyclo[3.1.1]heptan-3-ylmethyl)aniline
CID 84777497
3-benzyl-3-azabicyclo[3.2.0]heptane
CID 70581599
10-benzyl-10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene;hydrochloride
CID 69032798
3-benzyl-3-azabicyclo[3.1.1]heptan-6-one
CID 47003605
(3S,4R,5R,6S)-1-benzylazepane-3,4,5,6-tetrol
CID 10824756
1-benzylazepane-3,4,5,6-tetrol
CID 18417354
(1R,5R)-3-benzyl-6-oxa-3-azabicyclo[3.1.0]hexane
CID 88764245
1-benzyl-3,4-diphenylpyrrolidine
CID 5136126
(3R,4R)-1-benzyl-3,4-bis(chloromethyl)pyrrolidine
CID 98044022
1-[3-(3,6-diazabicyclo[3.1.1]heptan-3-ylmethyl)phenyl]ethanone
CID 84793801

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-3-benzyl-3,6-diazabicyclo[3.1.1]heptane?
The IUPAC name of (1S,5S)-3-benzyl-3,6-diazabicyclo[3.1.1]heptane (CID 98061344) is (1S,5S)-3-benzyl-3,6-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for (1S,5S)-3-benzyl-3,6-diazabicyclo[3.1.1]heptane?
The canonical SMILES for (1S,5S)-3-benzyl-3,6-diazabicyclo[3.1.1]heptane is c1ccc(CN2C[C@@H]3C[C@@H](C2)N3)cc1.
What is the InChIKey of (1S,5S)-3-benzyl-3,6-diazabicyclo[3.1.1]heptane?
The InChIKey is HSMOPMLUYDDHIO-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H16N2/c1-2-4-10(5-3-1)7-14-8-11-6-12(9-14)13-11/h1-5,11-13H,6-9H2/t11-,12-/m0/s1.
What are the key properties of (1S,5S)-3-benzyl-3,6-diazabicyclo[3.1.1]heptane?
(1S,5S)-3-benzyl-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 188.27 g/mol, XLogP of 1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-3-benzyl-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 98061344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).