[(1S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methanol;hydrochloride

C13H18ClNO — CID 89440832

IUPAC[(1S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methanol;hydrochloride
SMILESCl.OCC1[C@H]2CN(Cc3ccccc3)C[C@@H]12
InChIInChI=1S/C13H17NO.ClH/c15-9-13-11-7-14(8-12(11)13)6-10-4-2-1-3-5-10;/h1-5,11-13,15H,6-9H2;1H/t11-,12+,13?;
InChIKeyDUVUBGYDQYULPY-KOQCZNHOSA-N
MW239.75 g/mol
LogP1.78
Rot. Bonds3

About [(1S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methanol;hydrochloride

[(1S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methanol;hydrochloride (PubChem CID 89440832) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is [(1S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methanol;hydrochloride.

Molecular Properties

Compound Name[(1S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methanol;hydrochloride
PubChem CID89440832
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC Name[(1S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methanol;hydrochloride
SMILESCl.OCC1[C@H]2CN(Cc3ccccc3)C[C@@H]12
InChIInChI=1S/C13H17NO.ClH/c15-9-13-11-7-14(8-12(11)13)6-10-4-2-1-3-5-10;/h1-5,11-13,15H,6-9H2;1H/t11-,12+,13?;
InChIKeyDUVUBGYDQYULPY-KOQCZNHOSA-N
XLogP1.78
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(1R,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methanamine
CID 98160357
[3-[(2-chlorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol
CID 115009445
2-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)acetonitrile
CID 138522849
(1R,5R,6S,7R)-3-benzyl-7-(hydroxymethyl)-3-azabicyclo[3.2.1]octan-6-ol
CID 167380998
(3R,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-ol
CID 11579361
3-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)-2,2-diphenylpropanoic acid;hydrochloride
CID 25120361
(6S)-3-benzyl-7-ethyl-3-azabicyclo[3.2.0]heptan-6-amine
CID 174034273
1-benzylazepane-3,4,5,6-tetrol
CID 18417354
(3S,4R,5R,6S)-1-benzylazepane-3,4,5,6-tetrol
CID 10824756
4-benzyl-4-azatricyclo[5.2.1.02,6]dec-8-ene
CID 15223361
(1-benzyl-4-methylpyrrolidin-3-yl)methanol
CID 18713552
(1-benzylpyrrolidin-3-yl)methanol;hydrochloride
CID 75485238

Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methanol;hydrochloride?
The IUPAC name of [(1S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methanol;hydrochloride (CID 89440832) is [(1S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methanol;hydrochloride.
What is the SMILES notation for [(1S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methanol;hydrochloride?
The canonical SMILES for [(1S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methanol;hydrochloride is Cl.OCC1[C@H]2CN(Cc3ccccc3)C[C@@H]12.
What is the InChIKey of [(1S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methanol;hydrochloride?
The InChIKey is DUVUBGYDQYULPY-KOQCZNHOSA-N. The full InChI is InChI=1S/C13H17NO.ClH/c15-9-13-11-7-14(8-12(11)13)6-10-4-2-1-3-5-10;/h1-5,11-13,15H,6-9H2;1H/t11-,12+,13?;.
What are the key properties of [(1S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methanol;hydrochloride?
[(1S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methanol;hydrochloride has a molecular weight of 239.75 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methanol;hydrochloride is sourced from PubChem (CID 89440832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).