(1S,2R,4R)-1-(benzylamino)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol

C16H23NO — CID 118194633

IUPAC(1S,2R,4R)-1-(benzylamino)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
SMILESCC1(C)[C@@H]2CC[C@@]1(NCc1ccccc1)[C@H](O)C2
InChIInChI=1S/C16H23NO/c1-15(2)13-8-9-16(15,14(18)10-13)17-11-12-6-4-3-5-7-12/h3-7,13-14,17-18H,8-11H2,1-2H3/t13-,14-,16-/m1/s1
InChIKeyCEXZWJPSUADCCE-IIAWOOMASA-N
MW245.37 g/mol
LogP2.72
Rot. Bonds3

About (1S,2R,4R)-1-(benzylamino)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol

(1S,2R,4R)-1-(benzylamino)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol (PubChem CID 118194633) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is (1S,2R,4R)-1-(benzylamino)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name(1S,2R,4R)-1-(benzylamino)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
PubChem CID118194633
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name(1S,2R,4R)-1-(benzylamino)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
SMILESCC1(C)[C@@H]2CC[C@@]1(NCc1ccccc1)[C@H](O)C2
InChIInChI=1S/C16H23NO/c1-15(2)13-8-9-16(15,14(18)10-13)17-11-12-6-4-3-5-7-12/h3-7,13-14,17-18H,8-11H2,1-2H3/t13-,14-,16-/m1/s1
InChIKeyCEXZWJPSUADCCE-IIAWOOMASA-N
XLogP2.72
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R)-1-(benzylamino)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol?
The IUPAC name of (1S,2R,4R)-1-(benzylamino)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol (CID 118194633) is (1S,2R,4R)-1-(benzylamino)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for (1S,2R,4R)-1-(benzylamino)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for (1S,2R,4R)-1-(benzylamino)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol is CC1(C)[C@@H]2CC[C@@]1(NCc1ccccc1)[C@H](O)C2.
What is the InChIKey of (1S,2R,4R)-1-(benzylamino)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol?
The InChIKey is CEXZWJPSUADCCE-IIAWOOMASA-N. The full InChI is InChI=1S/C16H23NO/c1-15(2)13-8-9-16(15,14(18)10-13)17-11-12-6-4-3-5-7-12/h3-7,13-14,17-18H,8-11H2,1-2H3/t13-,14-,16-/m1/s1.
What are the key properties of (1S,2R,4R)-1-(benzylamino)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol?
(1S,2R,4R)-1-(benzylamino)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol has a molecular weight of 245.37 g/mol, XLogP of 2.72, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R)-1-(benzylamino)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 118194633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).