2-[4-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphenyl]-2-phenylpropanenitrile

C25H31NO — CID 162418325

IUPAC2-[4-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphenyl]-2-phenylpropanenitrile
SMILESCC(C)[C@H]1CC[C@@H](C)C[C@@H]1Oc1ccc(C(C)(C#N)c2ccccc2)cc1
InChIInChI=1S/C25H31NO/c1-18(2)23-15-10-19(3)16-24(23)27-22-13-11-21(12-14-22)25(4,17-26)20-8-6-5-7-9-20/h5-9,11-14,18-19,23-24H,10,15-16H2,1-4H3/t19-,23-,24+,25?/m1/s1
InChIKeySPCLXDGNXNUFLM-LYEVHHDKSA-N
MW361.53 g/mol
LogP6.36
Rot. Bonds5

About 2-[4-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphenyl]-2-phenylpropanenitrile

2-[4-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphenyl]-2-phenylpropanenitrile (PubChem CID 162418325) has the molecular formula C25H31NO and a molecular weight of 361.53 g/mol. Its IUPAC name is 2-[4-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphenyl]-2-phenylpropanenitrile.

Molecular Properties

Compound Name2-[4-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphenyl]-2-phenylpropanenitrile
PubChem CID162418325
Molecular FormulaC25H31NO
Molecular Weight361.53 g/mol
Exact Mass361.24
IUPAC Name2-[4-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphenyl]-2-phenylpropanenitrile
SMILESCC(C)[C@H]1CC[C@@H](C)C[C@@H]1Oc1ccc(C(C)(C#N)c2ccccc2)cc1
InChIInChI=1S/C25H31NO/c1-18(2)23-15-10-19(3)16-24(23)27-22-13-11-21(12-14-22)25(4,17-26)20-8-6-5-7-9-20/h5-9,11-14,18-19,23-24H,10,15-16H2,1-4H3/t19-,23-,24+,25?/m1/s1
InChIKeySPCLXDGNXNUFLM-LYEVHHDKSA-N
XLogP6.36
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.53
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-[4-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphenyl]-2-phenylpropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzonitrile
CID 138978245
1-(chloromethyl)-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzene
CID 178071017
2-chloro-4-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzonitrile
CID 59203893
2-hydroxy-2-[4-(5-methyl-2-propan-2-ylcyclohexyl)oxyphenyl]acetic acid
CID 166450076
[(1R,2S)-5-methyl-2-propan-2-ylcyclohexyl] 3-hydroxy-3-phenylbutanoate
CID 149190489
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methoxy-2-(4-methoxyphenyl)propanoate
CID 102076289
2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenoxyphosphoryl]propan-2-ylbenzene
CID 131849135
3-(5-methyl-2-propan-2-ylcyclohexyl)oxyaniline
CID 80752408
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methoxy-2-naphthalen-2-ylpropanoate
CID 102076287
3,3-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]prop-1-ynylbenzene
CID 12964719
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-benzamidoacetate
CID 101139746
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphenyl]-2-phenylpropanenitrile?
The IUPAC name of 2-[4-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphenyl]-2-phenylpropanenitrile (CID 162418325) is 2-[4-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphenyl]-2-phenylpropanenitrile.
What is the SMILES notation for 2-[4-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphenyl]-2-phenylpropanenitrile?
The canonical SMILES for 2-[4-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphenyl]-2-phenylpropanenitrile is CC(C)[C@H]1CC[C@@H](C)C[C@@H]1Oc1ccc(C(C)(C#N)c2ccccc2)cc1.
What is the InChIKey of 2-[4-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphenyl]-2-phenylpropanenitrile?
The InChIKey is SPCLXDGNXNUFLM-LYEVHHDKSA-N. The full InChI is InChI=1S/C25H31NO/c1-18(2)23-15-10-19(3)16-24(23)27-22-13-11-21(12-14-22)25(4,17-26)20-8-6-5-7-9-20/h5-9,11-14,18-19,23-24H,10,15-16H2,1-4H3/t19-,23-,24+,25?/m1/s1.
What are the key properties of 2-[4-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphenyl]-2-phenylpropanenitrile?
2-[4-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphenyl]-2-phenylpropanenitrile has a molecular weight of 361.53 g/mol, XLogP of 6.36, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphenyl]-2-phenylpropanenitrile is sourced from PubChem (CID 162418325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).