[(1S,3S,4R,5S,7S)-2-benzyl-5,7-dimethyl-2-azabicyclo[2.2.1]heptan-3-yl]methanol

C16H23NO — CID 166815397

IUPAC[(1S,3S,4R,5S,7S)-2-benzyl-5,7-dimethyl-2-azabicyclo[2.2.1]heptan-3-yl]methanol
SMILESC[C@H]1[C@@H]2[C@@H](CO)N(Cc3ccccc3)[C@H]1C[C@@H]2C
InChIInChI=1S/C16H23NO/c1-11-8-14-12(2)16(11)15(10-18)17(14)9-13-6-4-3-5-7-13/h3-7,11-12,14-16,18H,8-10H2,1-2H3/t11-,12+,14-,15+,16+/m0/s1
InChIKeyNJUULEHVPDTIOG-FHXAZYNBSA-N
MW245.37 g/mol
LogP2.52
Rot. Bonds3

About [(1S,3S,4R,5S,7S)-2-benzyl-5,7-dimethyl-2-azabicyclo[2.2.1]heptan-3-yl]methanol

[(1S,3S,4R,5S,7S)-2-benzyl-5,7-dimethyl-2-azabicyclo[2.2.1]heptan-3-yl]methanol (PubChem CID 166815397) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is [(1S,3S,4R,5S,7S)-2-benzyl-5,7-dimethyl-2-azabicyclo[2.2.1]heptan-3-yl]methanol.

Molecular Properties

Compound Name[(1S,3S,4R,5S,7S)-2-benzyl-5,7-dimethyl-2-azabicyclo[2.2.1]heptan-3-yl]methanol
PubChem CID166815397
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name[(1S,3S,4R,5S,7S)-2-benzyl-5,7-dimethyl-2-azabicyclo[2.2.1]heptan-3-yl]methanol
SMILESC[C@H]1[C@@H]2[C@@H](CO)N(Cc3ccccc3)[C@H]1C[C@@H]2C
InChIInChI=1S/C16H23NO/c1-11-8-14-12(2)16(11)15(10-18)17(14)9-13-6-4-3-5-7-13/h3-7,11-12,14-16,18H,8-10H2,1-2H3/t11-,12+,14-,15+,16+/m0/s1
InChIKeyNJUULEHVPDTIOG-FHXAZYNBSA-N
XLogP2.52
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S,4R,5S,7S)-2-benzyl-5,7-dimethyl-2-azabicyclo[2.2.1]heptan-3-yl]methanol?
The IUPAC name of [(1S,3S,4R,5S,7S)-2-benzyl-5,7-dimethyl-2-azabicyclo[2.2.1]heptan-3-yl]methanol (CID 166815397) is [(1S,3S,4R,5S,7S)-2-benzyl-5,7-dimethyl-2-azabicyclo[2.2.1]heptan-3-yl]methanol.
What is the SMILES notation for [(1S,3S,4R,5S,7S)-2-benzyl-5,7-dimethyl-2-azabicyclo[2.2.1]heptan-3-yl]methanol?
The canonical SMILES for [(1S,3S,4R,5S,7S)-2-benzyl-5,7-dimethyl-2-azabicyclo[2.2.1]heptan-3-yl]methanol is C[C@H]1[C@@H]2[C@@H](CO)N(Cc3ccccc3)[C@H]1C[C@@H]2C.
What is the InChIKey of [(1S,3S,4R,5S,7S)-2-benzyl-5,7-dimethyl-2-azabicyclo[2.2.1]heptan-3-yl]methanol?
The InChIKey is NJUULEHVPDTIOG-FHXAZYNBSA-N. The full InChI is InChI=1S/C16H23NO/c1-11-8-14-12(2)16(11)15(10-18)17(14)9-13-6-4-3-5-7-13/h3-7,11-12,14-16,18H,8-10H2,1-2H3/t11-,12+,14-,15+,16+/m0/s1.
What are the key properties of [(1S,3S,4R,5S,7S)-2-benzyl-5,7-dimethyl-2-azabicyclo[2.2.1]heptan-3-yl]methanol?
[(1S,3S,4R,5S,7S)-2-benzyl-5,7-dimethyl-2-azabicyclo[2.2.1]heptan-3-yl]methanol has a molecular weight of 245.37 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,4R,5S,7S)-2-benzyl-5,7-dimethyl-2-azabicyclo[2.2.1]heptan-3-yl]methanol is sourced from PubChem (CID 166815397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).