3-[anilino(phenyl)methyl]-5,5,6-trimethylbicyclo[2.2.1]heptan-2-ol

C23H29NO — CID 602838

IUPAC3-[anilino(phenyl)methyl]-5,5,6-trimethylbicyclo[2.2.1]heptan-2-ol
SMILESCC1C2CC(C(C(Nc3ccccc3)c3ccccc3)C2O)C1(C)C
InChIInChI=1S/C23H29NO/c1-15-18-14-19(23(15,2)3)20(22(18)25)21(16-10-6-4-7-11-16)24-17-12-8-5-9-13-17/h4-13,15,18-22,24-25H,14H2,1-3H3
InChIKeyURCINFZRNQHODN-UHFFFAOYSA-N
MW335.49 g/mol
LogP5.13
Rot. Bonds4

About 3-[anilino(phenyl)methyl]-5,5,6-trimethylbicyclo[2.2.1]heptan-2-ol

3-[anilino(phenyl)methyl]-5,5,6-trimethylbicyclo[2.2.1]heptan-2-ol (PubChem CID 602838) has the molecular formula C23H29NO and a molecular weight of 335.49 g/mol. Its IUPAC name is 3-[anilino(phenyl)methyl]-5,5,6-trimethylbicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name3-[anilino(phenyl)methyl]-5,5,6-trimethylbicyclo[2.2.1]heptan-2-ol
PubChem CID602838
Molecular FormulaC23H29NO
Molecular Weight335.49 g/mol
Exact Mass335.22
IUPAC Name3-[anilino(phenyl)methyl]-5,5,6-trimethylbicyclo[2.2.1]heptan-2-ol
SMILESCC1C2CC(C(C(Nc3ccccc3)c3ccccc3)C2O)C1(C)C
InChIInChI=1S/C23H29NO/c1-15-18-14-19(23(15,2)3)20(22(18)25)21(16-10-6-4-7-11-16)24-17-12-8-5-9-13-17/h4-13,15,18-22,24-25H,14H2,1-3H3
InChIKeyURCINFZRNQHODN-UHFFFAOYSA-N
XLogP5.13
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.49
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,2S,10S,12S,13R,16R,18R)-1,13,17,17-tetramethyl-9-azapentacyclo[10.8.0.02,10.03,8.013,18]icosa-3,5,7-trien-16-ol
CID 46871719
US20230322846, Example 25
CID 146628332
(3S,5R,10S,13R,14R,17R)-17-[(2R)-5-anilinopentan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 102530803
US20230322846, Example 26
CID 146628170
3-(3,5-Dimethylphenylamino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 604866
1,13,17,17-Tetramethyl-9-azapentacyclo[10.8.0.02,10.03,8.013,18]icosa-3,5,7-trien-16-ol
CID 13819235
3-[(3-fluoroanilino)methyl]-4-[4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexan-1-ol
CID 66838123
5-[4-hydroxy-1-methyl-2-[2-[3-(trifluoromethyl)anilino]ethyl]cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol
CID 66838201
5-[2-hydroxy-1-methyl-2-[2-[3-(trifluoromethyl)anilino]ethyl]cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol
CID 89077151
(1S,3S,4R)-4-[(4R,7aS)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-[(3-fluoroanilino)methyl]-4-methylcyclohexan-1-ol
CID 90838014
(1R,2R,3R,4S,6R)-3-[(R)-anilino(phenyl)methyl]-5,5,6-trimethylbicyclo[2.2.1]heptan-2-ol
CID 129431457
(3R,5S,7R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-anilino-5-phenylpentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 162397062

Frequently Asked Questions

What is the IUPAC name of 3-[anilino(phenyl)methyl]-5,5,6-trimethylbicyclo[2.2.1]heptan-2-ol?
The IUPAC name of 3-[anilino(phenyl)methyl]-5,5,6-trimethylbicyclo[2.2.1]heptan-2-ol (CID 602838) is 3-[anilino(phenyl)methyl]-5,5,6-trimethylbicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for 3-[anilino(phenyl)methyl]-5,5,6-trimethylbicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for 3-[anilino(phenyl)methyl]-5,5,6-trimethylbicyclo[2.2.1]heptan-2-ol is CC1C2CC(C(C(Nc3ccccc3)c3ccccc3)C2O)C1(C)C.
What is the InChIKey of 3-[anilino(phenyl)methyl]-5,5,6-trimethylbicyclo[2.2.1]heptan-2-ol?
The InChIKey is URCINFZRNQHODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO/c1-15-18-14-19(23(15,2)3)20(22(18)25)21(16-10-6-4-7-11-16)24-17-12-8-5-9-13-17/h4-13,15,18-22,24-25H,14H2,1-3H3.
What are the key properties of 3-[anilino(phenyl)methyl]-5,5,6-trimethylbicyclo[2.2.1]heptan-2-ol?
3-[anilino(phenyl)methyl]-5,5,6-trimethylbicyclo[2.2.1]heptan-2-ol has a molecular weight of 335.49 g/mol, XLogP of 5.13, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[anilino(phenyl)methyl]-5,5,6-trimethylbicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 602838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).