3-[[(5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-5-phenylcyclohexan-1-ol

C22H33NO — CID 155655652

IUPAC3-[[(5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-5-phenylcyclohexan-1-ol
SMILESCC1(C)C2C[C@@H]1CCC2CNC1CC(O)CC(c2ccccc2)C1
InChIInChI=1S/C22H33NO/c1-22(2)18-9-8-16(21(22)12-18)14-23-19-10-17(11-20(24)13-19)15-6-4-3-5-7-15/h3-7,16-21,23-24H,8-14H2,1-2H3/t16?,17?,18-,19?,20?,21?/m0/s1
InChIKeyQHAJAFWAGNBEGJ-VRIWYIIQSA-N
MW327.51 g/mol
LogP4.35
Rot. Bonds4

About 3-[[(5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-5-phenylcyclohexan-1-ol

3-[[(5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-5-phenylcyclohexan-1-ol (PubChem CID 155655652) has the molecular formula C22H33NO and a molecular weight of 327.51 g/mol. Its IUPAC name is 3-[[(5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-5-phenylcyclohexan-1-ol.

Molecular Properties

Compound Name3-[[(5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-5-phenylcyclohexan-1-ol
PubChem CID155655652
Molecular FormulaC22H33NO
Molecular Weight327.51 g/mol
Exact Mass327.26
IUPAC Name3-[[(5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-5-phenylcyclohexan-1-ol
SMILESCC1(C)C2C[C@@H]1CCC2CNC1CC(O)CC(c2ccccc2)C1
InChIInChI=1S/C22H33NO/c1-22(2)18-9-8-16(21(22)12-18)14-23-19-10-17(11-20(24)13-19)15-6-4-3-5-7-15/h3-7,16-21,23-24H,8-14H2,1-2H3/t16?,17?,18-,19?,20?,21?/m0/s1
InChIKeyQHAJAFWAGNBEGJ-VRIWYIIQSA-N
XLogP4.35
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.51
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[[(5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-5-phenylcyclohexan-1-ol?
The IUPAC name of 3-[[(5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-5-phenylcyclohexan-1-ol (CID 155655652) is 3-[[(5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-5-phenylcyclohexan-1-ol.
What is the SMILES notation for 3-[[(5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-5-phenylcyclohexan-1-ol?
The canonical SMILES for 3-[[(5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-5-phenylcyclohexan-1-ol is CC1(C)C2C[C@@H]1CCC2CNC1CC(O)CC(c2ccccc2)C1.
What is the InChIKey of 3-[[(5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-5-phenylcyclohexan-1-ol?
The InChIKey is QHAJAFWAGNBEGJ-VRIWYIIQSA-N. The full InChI is InChI=1S/C22H33NO/c1-22(2)18-9-8-16(21(22)12-18)14-23-19-10-17(11-20(24)13-19)15-6-4-3-5-7-15/h3-7,16-21,23-24H,8-14H2,1-2H3/t16?,17?,18-,19?,20?,21?/m0/s1.
What are the key properties of 3-[[(5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-5-phenylcyclohexan-1-ol?
3-[[(5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-5-phenylcyclohexan-1-ol has a molecular weight of 327.51 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-5-phenylcyclohexan-1-ol is sourced from PubChem (CID 155655652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).