1-anilino-7,7-dimethylbicyclo[2.2.1]heptan-2-ol;7,7-dimethyl-1-(2-methylpropylamino)bicyclo[2.2.1]heptan-2-ol

C28H46N2O2 — CID 158666437

IUPAC1-anilino-7,7-dimethylbicyclo[2.2.1]heptan-2-ol;7,7-dimethyl-1-(2-methylpropylamino)bicyclo[2.2.1]heptan-2-ol
SMILESCC(C)CNC12CCC(CC1O)C2(C)C.CC1(C)C2CCC1(Nc1ccccc1)C(O)C2
InChIInChI=1S/C15H21NO.C13H25NO/c1-14(2)11-8-9-15(14,13(17)10-11)16-12-6-4-3-5-7-12;1-9(2)8-14-13-6-5-10(7-11(13)15)12(13,3)4/h3-7,11,13,16-17H,8-10H2,1-2H3;9-11,14-15H,5-8H2,1-4H3
InChIKeyIDKKUDXSBLKAOV-UHFFFAOYSA-N
MW442.69 g/mol
LogP5.21
Rot. Bonds5

About 1-anilino-7,7-dimethylbicyclo[2.2.1]heptan-2-ol;7,7-dimethyl-1-(2-methylpropylamino)bicyclo[2.2.1]heptan-2-ol

1-anilino-7,7-dimethylbicyclo[2.2.1]heptan-2-ol;7,7-dimethyl-1-(2-methylpropylamino)bicyclo[2.2.1]heptan-2-ol (PubChem CID 158666437) has the molecular formula C28H46N2O2 and a molecular weight of 442.69 g/mol. Its IUPAC name is 1-anilino-7,7-dimethylbicyclo[2.2.1]heptan-2-ol;7,7-dimethyl-1-(2-methylpropylamino)bicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name1-anilino-7,7-dimethylbicyclo[2.2.1]heptan-2-ol;7,7-dimethyl-1-(2-methylpropylamino)bicyclo[2.2.1]heptan-2-ol
PubChem CID158666437
Molecular FormulaC28H46N2O2
Molecular Weight442.69 g/mol
Exact Mass442.36
IUPAC Name1-anilino-7,7-dimethylbicyclo[2.2.1]heptan-2-ol;7,7-dimethyl-1-(2-methylpropylamino)bicyclo[2.2.1]heptan-2-ol
SMILESCC(C)CNC12CCC(CC1O)C2(C)C.CC1(C)C2CCC1(Nc1ccccc1)C(O)C2
InChIInChI=1S/C15H21NO.C13H25NO/c1-14(2)11-8-9-15(14,13(17)10-11)16-12-6-4-3-5-7-12;1-9(2)8-14-13-6-5-10(7-11(13)15)12(13,3)4/h3-7,11,13,16-17H,8-10H2,1-2H3;9-11,14-15H,5-8H2,1-4H3
InChIKeyIDKKUDXSBLKAOV-UHFFFAOYSA-N
XLogP5.21
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.69
LogP ≤ 55.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 1-anilino-7,7-dimethylbicyclo[2.2.1]heptan-2-ol;7,7-dimethyl-1-(2-methylpropylamino)bicyclo[2.2.1]heptan-2-ol with MolForge

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Related Compounds

3-(3,5-Dimethylphenylamino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 604866
3-Anilino-6-ethenylbicyclo[2.2.1]heptan-2-ol
CID 134158533
1,7,7-Trimethyl-3-phenylaminobicyclo[2.2.1]heptan-2-ol
CID 594965
(1S,2R,4R)-1-anilino-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
CID 118194629
1-Anilino-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
CID 118200047
(1S,3S,4R)-1'-(4-aminophenyl)-1,7,7-trimethyl-4'-methylidenespiro[bicyclo[2.2.1]heptane-3,2'-pyrrolidine]-2-ol
CID 177548148

Frequently Asked Questions

What is the IUPAC name of 1-anilino-7,7-dimethylbicyclo[2.2.1]heptan-2-ol;7,7-dimethyl-1-(2-methylpropylamino)bicyclo[2.2.1]heptan-2-ol?
The IUPAC name of 1-anilino-7,7-dimethylbicyclo[2.2.1]heptan-2-ol;7,7-dimethyl-1-(2-methylpropylamino)bicyclo[2.2.1]heptan-2-ol (CID 158666437) is 1-anilino-7,7-dimethylbicyclo[2.2.1]heptan-2-ol;7,7-dimethyl-1-(2-methylpropylamino)bicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for 1-anilino-7,7-dimethylbicyclo[2.2.1]heptan-2-ol;7,7-dimethyl-1-(2-methylpropylamino)bicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for 1-anilino-7,7-dimethylbicyclo[2.2.1]heptan-2-ol;7,7-dimethyl-1-(2-methylpropylamino)bicyclo[2.2.1]heptan-2-ol is CC(C)CNC12CCC(CC1O)C2(C)C.CC1(C)C2CCC1(Nc1ccccc1)C(O)C2.
What is the InChIKey of 1-anilino-7,7-dimethylbicyclo[2.2.1]heptan-2-ol;7,7-dimethyl-1-(2-methylpropylamino)bicyclo[2.2.1]heptan-2-ol?
The InChIKey is IDKKUDXSBLKAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO.C13H25NO/c1-14(2)11-8-9-15(14,13(17)10-11)16-12-6-4-3-5-7-12;1-9(2)8-14-13-6-5-10(7-11(13)15)12(13,3)4/h3-7,11,13,16-17H,8-10H2,1-2H3;9-11,14-15H,5-8H2,1-4H3.
What are the key properties of 1-anilino-7,7-dimethylbicyclo[2.2.1]heptan-2-ol;7,7-dimethyl-1-(2-methylpropylamino)bicyclo[2.2.1]heptan-2-ol?
1-anilino-7,7-dimethylbicyclo[2.2.1]heptan-2-ol;7,7-dimethyl-1-(2-methylpropylamino)bicyclo[2.2.1]heptan-2-ol has a molecular weight of 442.69 g/mol, XLogP of 5.21, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-anilino-7,7-dimethylbicyclo[2.2.1]heptan-2-ol;7,7-dimethyl-1-(2-methylpropylamino)bicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 158666437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).