3-benzyl-3-azabicyclo[3.1.1]heptan-6-amine;dihydrochloride

C13H20Cl2N2 — CID 154704150

IUPAC3-benzyl-3-azabicyclo[3.1.1]heptan-6-amine;dihydrochloride
SMILESCl.Cl.NC1C2CC1CN(Cc1ccccc1)C2
InChIInChI=1S/C13H18N2.2ClH/c14-13-11-6-12(13)9-15(8-11)7-10-4-2-1-3-5-10;;/h1-5,11-13H,6-9,14H2;2*1H
InChIKeyUQMQUZPOTOAGBD-UHFFFAOYSA-N
MW275.22 g/mol
LogP2.31
Rot. Bonds2

About 3-benzyl-3-azabicyclo[3.1.1]heptan-6-amine;dihydrochloride

3-benzyl-3-azabicyclo[3.1.1]heptan-6-amine;dihydrochloride (PubChem CID 154704150) has the molecular formula C13H20Cl2N2 and a molecular weight of 275.22 g/mol. Its IUPAC name is 3-benzyl-3-azabicyclo[3.1.1]heptan-6-amine;dihydrochloride.

Molecular Properties

Compound Name3-benzyl-3-azabicyclo[3.1.1]heptan-6-amine;dihydrochloride
PubChem CID154704150
Molecular FormulaC13H20Cl2N2
Molecular Weight275.22 g/mol
Exact Mass274.10
IUPAC Name3-benzyl-3-azabicyclo[3.1.1]heptan-6-amine;dihydrochloride
SMILESCl.Cl.NC1C2CC1CN(Cc1ccccc1)C2
InChIInChI=1S/C13H18N2.2ClH/c14-13-11-6-12(13)9-15(8-11)7-10-4-2-1-3-5-10;;/h1-5,11-13H,6-9,14H2;2*1H
InChIKeyUQMQUZPOTOAGBD-UHFFFAOYSA-N
XLogP2.31
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.22
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,5S)-3-benzyl-3-azabicyclo[3.1.0]hexane
CID 98048046
7-benzyl-3,3-dioxo-3λ6-thia-7-azabicyclo[3.3.1]nonan-9-amine
CID 122235336
3-benzyl-3-azabicyclo[3.2.0]heptane
CID 70581599
1-benzylpyrrolidine-3,4-diamine;cyclobutane-1,2-diamine;cyclopropane-1,2-diamine
CID 158227606
(3S,5R)-1-benzyl-3,5-dimethylpiperidin-4-amine
CID 92979356
(1S,5S)-3-benzyl-3-azabicyclo[3.1.1]heptane-6-carboxylic acid
CID 98105075
3-azabicyclo[3.1.0]hexane;3-benzyl-3-azabicyclo[3.1.0]hexane;methanol;hydrochloride
CID 160557029
(4S)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
CID 71742370
(3aR,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
CID 59011511
10-benzyl-10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene;hydrochloride
CID 69032798
(3aS,6aR)-5-benzyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-2-ium
CID 51614151
2-benzyl-2-azabicyclo[2.1.1]hexan-5-amine
CID 130023473

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-3-azabicyclo[3.1.1]heptan-6-amine;dihydrochloride?
The IUPAC name of 3-benzyl-3-azabicyclo[3.1.1]heptan-6-amine;dihydrochloride (CID 154704150) is 3-benzyl-3-azabicyclo[3.1.1]heptan-6-amine;dihydrochloride.
What is the SMILES notation for 3-benzyl-3-azabicyclo[3.1.1]heptan-6-amine;dihydrochloride?
The canonical SMILES for 3-benzyl-3-azabicyclo[3.1.1]heptan-6-amine;dihydrochloride is Cl.Cl.NC1C2CC1CN(Cc1ccccc1)C2.
What is the InChIKey of 3-benzyl-3-azabicyclo[3.1.1]heptan-6-amine;dihydrochloride?
The InChIKey is UQMQUZPOTOAGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2.2ClH/c14-13-11-6-12(13)9-15(8-11)7-10-4-2-1-3-5-10;;/h1-5,11-13H,6-9,14H2;2*1H.
What are the key properties of 3-benzyl-3-azabicyclo[3.1.1]heptan-6-amine;dihydrochloride?
3-benzyl-3-azabicyclo[3.1.1]heptan-6-amine;dihydrochloride has a molecular weight of 275.22 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-3-azabicyclo[3.1.1]heptan-6-amine;dihydrochloride is sourced from PubChem (CID 154704150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).