(1S,2S,5R)-3-benzyl-2-(3-chloropropyl)-3-azabicyclo[3.1.0]hexane

C15H20ClN — CID 164675319

IUPAC(1S,2S,5R)-3-benzyl-2-(3-chloropropyl)-3-azabicyclo[3.1.0]hexane
SMILESClCCC[C@H]1[C@H]2C[C@H]2CN1Cc1ccccc1
InChIInChI=1S/C15H20ClN/c16-8-4-7-15-14-9-13(14)11-17(15)10-12-5-2-1-3-6-12/h1-3,5-6,13-15H,4,7-11H2/t13-,14-,15-/m0/s1
InChIKeyNNYAFUWMPAAXBY-KKUMJFAQSA-N
MW249.78 g/mol
LogP3.53
Rot. Bonds5

About (1S,2S,5R)-3-benzyl-2-(3-chloropropyl)-3-azabicyclo[3.1.0]hexane

(1S,2S,5R)-3-benzyl-2-(3-chloropropyl)-3-azabicyclo[3.1.0]hexane (PubChem CID 164675319) has the molecular formula C15H20ClN and a molecular weight of 249.78 g/mol. Its IUPAC name is (1S,2S,5R)-3-benzyl-2-(3-chloropropyl)-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1S,2S,5R)-3-benzyl-2-(3-chloropropyl)-3-azabicyclo[3.1.0]hexane
PubChem CID164675319
Molecular FormulaC15H20ClN
Molecular Weight249.78 g/mol
Exact Mass249.13
IUPAC Name(1S,2S,5R)-3-benzyl-2-(3-chloropropyl)-3-azabicyclo[3.1.0]hexane
SMILESClCCC[C@H]1[C@H]2C[C@H]2CN1Cc1ccccc1
InChIInChI=1S/C15H20ClN/c16-8-4-7-15-14-9-13(14)11-17(15)10-12-5-2-1-3-6-12/h1-3,5-6,13-15H,4,7-11H2/t13-,14-,15-/m0/s1
InChIKeyNNYAFUWMPAAXBY-KKUMJFAQSA-N
XLogP3.53
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.78
LogP ≤ 53.53
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

[(2S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-2-yl]methanamine
CID 90065591
(3-benzyl-3-azabicyclo[3.1.0]hexan-2-yl)methanol;ethanol
CID 67789671
(1R,2S,5S)-3-benzyl-2-phenyl-3-azabicyclo[3.1.0]hexane
CID 10857864
2-benzyl-2-azabicyclo[2.1.1]hexan-5-amine
CID 130023473
(2R,3R)-1-benzyl-2-(chloromethyl)-3-phenylazetidine
CID 101250941
(1R,4R,5R)-2-benzyl-5-iodo-2-azabicyclo[2.1.1]hexane
CID 44519577
(3R)-1-benzyl-3-(3-chloropropyl)piperidine
CID 97166703
3,6-dibenzyl-3,6-diazabicyclo[3.2.0]heptane
CID 134073287
(1R,2R,5S)-3-benzyl-2-tetradecyl-6-oxa-3-azabicyclo[3.1.0]hexane
CID 139091655
4-[(5R,6S,9R,13S)-7-benzyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[4-[bis(2-chloroethyl)amino]phenyl]butanamide
CID 122190991
(1S,5S)-3-benzyl-3-azabicyclo[3.1.0]hexane
CID 98048046
2-benzyl-7-methyl-2-azabicyclo[2.2.1]heptan-6-ol
CID 58099616

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R)-3-benzyl-2-(3-chloropropyl)-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (1S,2S,5R)-3-benzyl-2-(3-chloropropyl)-3-azabicyclo[3.1.0]hexane (CID 164675319) is (1S,2S,5R)-3-benzyl-2-(3-chloropropyl)-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1S,2S,5R)-3-benzyl-2-(3-chloropropyl)-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1S,2S,5R)-3-benzyl-2-(3-chloropropyl)-3-azabicyclo[3.1.0]hexane is ClCCC[C@H]1[C@H]2C[C@H]2CN1Cc1ccccc1.
What is the InChIKey of (1S,2S,5R)-3-benzyl-2-(3-chloropropyl)-3-azabicyclo[3.1.0]hexane?
The InChIKey is NNYAFUWMPAAXBY-KKUMJFAQSA-N. The full InChI is InChI=1S/C15H20ClN/c16-8-4-7-15-14-9-13(14)11-17(15)10-12-5-2-1-3-6-12/h1-3,5-6,13-15H,4,7-11H2/t13-,14-,15-/m0/s1.
What are the key properties of (1S,2S,5R)-3-benzyl-2-(3-chloropropyl)-3-azabicyclo[3.1.0]hexane?
(1S,2S,5R)-3-benzyl-2-(3-chloropropyl)-3-azabicyclo[3.1.0]hexane has a molecular weight of 249.78 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R)-3-benzyl-2-(3-chloropropyl)-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 164675319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).