3-benzyl-N-(6-chloro-2-pyridinyl)-3-azabicyclo[3.1.1]heptan-6-amine

C18H20ClN3 — CID 131003074

IUPAC3-benzyl-N-(6-chloro-2-pyridinyl)-3-azabicyclo[3.1.1]heptan-6-amine
SMILESClc1cccc(NC2C3CC2CN(Cc2ccccc2)C3)n1
InChIInChI=1S/C18H20ClN3/c19-16-7-4-8-17(20-16)21-18-14-9-15(18)12-22(11-14)10-13-5-2-1-3-6-13/h1-8,14-15,18H,9-12H2,(H,20,21)
InChIKeyYVDCBCZFIGGOOY-UHFFFAOYSA-N
MW313.83 g/mol
LogP3.67
Rot. Bonds4

About 3-benzyl-N-(6-chloro-2-pyridinyl)-3-azabicyclo[3.1.1]heptan-6-amine

3-benzyl-N-(6-chloro-2-pyridinyl)-3-azabicyclo[3.1.1]heptan-6-amine (PubChem CID 131003074) has the molecular formula C18H20ClN3 and a molecular weight of 313.83 g/mol. Its IUPAC name is 3-benzyl-N-(6-chloro-2-pyridinyl)-3-azabicyclo[3.1.1]heptan-6-amine.

Molecular Properties

Compound Name3-benzyl-N-(6-chloro-2-pyridinyl)-3-azabicyclo[3.1.1]heptan-6-amine
PubChem CID131003074
Molecular FormulaC18H20ClN3
Molecular Weight313.83 g/mol
Exact Mass313.13
IUPAC Name3-benzyl-N-(6-chloro-2-pyridinyl)-3-azabicyclo[3.1.1]heptan-6-amine
SMILESClc1cccc(NC2C3CC2CN(Cc2ccccc2)C3)n1
InChIInChI=1S/C18H20ClN3/c19-16-7-4-8-17(20-16)21-18-14-9-15(18)12-22(11-14)10-13-5-2-1-3-6-13/h1-8,14-15,18H,9-12H2,(H,20,21)
InChIKeyYVDCBCZFIGGOOY-UHFFFAOYSA-N
XLogP3.67
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.83
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(1S,5S)-3-benzyl-3-azabicyclo[3.1.0]hexane
CID 98048046
3-benzyl-N-(5-iodopyrimidin-4-yl)-3-azabicyclo[3.1.1]heptan-6-amine
CID 130916033
3-benzyl-3-azabicyclo[3.2.0]heptane
CID 70581599
3-benzyl-3-azabicyclo[3.1.1]heptan-6-amine;dihydrochloride
CID 154704150
1-(3-benzyl-3-azabicyclo[3.1.1]heptan-6-yl)-3-methylthiourea
CID 130874660
1-(3-benzyl-3-azabicyclo[3.1.1]heptan-6-yl)-3-methylurea
CID 130943422
(1S,5S)-3-benzyl-3-azabicyclo[3.1.1]heptane-6-carboxylic acid
CID 98105075
3-benzyl-3-azabicyclo[3.1.1]heptan-6-one
CID 47003605
(3aS,6aR)-5-benzyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-2-ium
CID 51614151
3-benzyl-6-(2,5-dimethylpyrrol-1-yl)-3-azabicyclo[3.1.1]heptane
CID 130815126
(1S,5S)-3-benzyl-3-azabicyclo[3.2.1]octan-8-ol
CID 24823154
(1R,5R,6S,7R)-3-benzyl-7-(hydroxymethyl)-3-azabicyclo[3.2.1]octan-6-ol
CID 167380998

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-(6-chloro-2-pyridinyl)-3-azabicyclo[3.1.1]heptan-6-amine?
The IUPAC name of 3-benzyl-N-(6-chloro-2-pyridinyl)-3-azabicyclo[3.1.1]heptan-6-amine (CID 131003074) is 3-benzyl-N-(6-chloro-2-pyridinyl)-3-azabicyclo[3.1.1]heptan-6-amine.
What is the SMILES notation for 3-benzyl-N-(6-chloro-2-pyridinyl)-3-azabicyclo[3.1.1]heptan-6-amine?
The canonical SMILES for 3-benzyl-N-(6-chloro-2-pyridinyl)-3-azabicyclo[3.1.1]heptan-6-amine is Clc1cccc(NC2C3CC2CN(Cc2ccccc2)C3)n1.
What is the InChIKey of 3-benzyl-N-(6-chloro-2-pyridinyl)-3-azabicyclo[3.1.1]heptan-6-amine?
The InChIKey is YVDCBCZFIGGOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3/c19-16-7-4-8-17(20-16)21-18-14-9-15(18)12-22(11-14)10-13-5-2-1-3-6-13/h1-8,14-15,18H,9-12H2,(H,20,21).
What are the key properties of 3-benzyl-N-(6-chloro-2-pyridinyl)-3-azabicyclo[3.1.1]heptan-6-amine?
3-benzyl-N-(6-chloro-2-pyridinyl)-3-azabicyclo[3.1.1]heptan-6-amine has a molecular weight of 313.83 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-(6-chloro-2-pyridinyl)-3-azabicyclo[3.1.1]heptan-6-amine is sourced from PubChem (CID 131003074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).