(1R,4S,7S)-2-benzyl-7-chloro-2-azabicyclo[2.2.1]heptane

C13H16ClN — CID 129449904

IUPAC(1R,4S,7S)-2-benzyl-7-chloro-2-azabicyclo[2.2.1]heptane
SMILESCl[C@H]1[C@H]2CC[C@H]1N(Cc1ccccc1)C2
InChIInChI=1S/C13H16ClN/c14-13-11-6-7-12(13)15(9-11)8-10-4-2-1-3-5-10/h1-5,11-13H,6-9H2/t11-,12+,13-/m0/s1
InChIKeyKFHNXKUXFXKYJB-XQQFMLRXSA-N
MW221.73 g/mol
LogP2.89
Rot. Bonds2

About (1R,4S,7S)-2-benzyl-7-chloro-2-azabicyclo[2.2.1]heptane

(1R,4S,7S)-2-benzyl-7-chloro-2-azabicyclo[2.2.1]heptane (PubChem CID 129449904) has the molecular formula C13H16ClN and a molecular weight of 221.73 g/mol. Its IUPAC name is (1R,4S,7S)-2-benzyl-7-chloro-2-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,4S,7S)-2-benzyl-7-chloro-2-azabicyclo[2.2.1]heptane
PubChem CID129449904
Molecular FormulaC13H16ClN
Molecular Weight221.73 g/mol
Exact Mass221.10
IUPAC Name(1R,4S,7S)-2-benzyl-7-chloro-2-azabicyclo[2.2.1]heptane
SMILESCl[C@H]1[C@H]2CC[C@H]1N(Cc1ccccc1)C2
InChIInChI=1S/C13H16ClN/c14-13-11-6-7-12(13)15(9-11)8-10-4-2-1-3-5-10/h1-5,11-13H,6-9H2/t11-,12+,13-/m0/s1
InChIKeyKFHNXKUXFXKYJB-XQQFMLRXSA-N
XLogP2.89
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.73
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-benzyl-7-chloro-2-azabicyclo[2.2.1]heptane
CID 42614357
(1R,4R,7R)-2-benzyl-2-azabicyclo[2.2.1]heptan-7-amine
CID 67234366
(1R,4R,7R)-2-benzyl-2-azabicyclo[2.2.1]heptane-7-carboxylic acid
CID 98071497
(1R,4S)-2-benzyl-2-azabicyclo[2.2.1]heptane-7-carboxylic acid
CID 56972812
3,6-dibenzyl-3,6-diazabicyclo[3.2.0]heptane
CID 134073287
N-[(2-benzyl-2-azabicyclo[2.2.1]heptan-7-yl)methyl]ethanamine
CID 22238389
3-benzyl-3-azabicyclo[3.2.0]heptane
CID 70581599
2-benzyl-2-azabicyclo[2.1.1]hexan-5-amine
CID 130023473
6-benzyl-3,6-diazabicyclo[3.2.0]heptane
CID 83669976
(1R,4R,5R)-2-benzyl-5-iodo-2-azabicyclo[2.1.1]hexane
CID 44519577
(2-benzyl-2-azabicyclo[2.2.1]heptan-7-yl) 2-hydroxy-2,2-diphenylacetate
CID 68942830
(2-benzyl-2-azabicyclo[2.2.1]heptan-7-yl) 2,2-diphenylpropanoate
CID 24894546

Frequently Asked Questions

What is the IUPAC name of (1R,4S,7S)-2-benzyl-7-chloro-2-azabicyclo[2.2.1]heptane?
The IUPAC name of (1R,4S,7S)-2-benzyl-7-chloro-2-azabicyclo[2.2.1]heptane (CID 129449904) is (1R,4S,7S)-2-benzyl-7-chloro-2-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,4S,7S)-2-benzyl-7-chloro-2-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1R,4S,7S)-2-benzyl-7-chloro-2-azabicyclo[2.2.1]heptane is Cl[C@H]1[C@H]2CC[C@H]1N(Cc1ccccc1)C2.
What is the InChIKey of (1R,4S,7S)-2-benzyl-7-chloro-2-azabicyclo[2.2.1]heptane?
The InChIKey is KFHNXKUXFXKYJB-XQQFMLRXSA-N. The full InChI is InChI=1S/C13H16ClN/c14-13-11-6-7-12(13)15(9-11)8-10-4-2-1-3-5-10/h1-5,11-13H,6-9H2/t11-,12+,13-/m0/s1.
What are the key properties of (1R,4S,7S)-2-benzyl-7-chloro-2-azabicyclo[2.2.1]heptane?
(1R,4S,7S)-2-benzyl-7-chloro-2-azabicyclo[2.2.1]heptane has a molecular weight of 221.73 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,7S)-2-benzyl-7-chloro-2-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 129449904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).