2-[[(1R)-1-phenylethyl]iminomethyl]-6-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]phenol

C25H31NO — CID 135908468

IUPAC2-[[(1R)-1-phenylethyl]iminomethyl]-6-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]phenol
SMILESC[C@@H](/N=C/c1cccc([C@H]2C[C@@H]3CC[C@@]2(C)C3(C)C)c1O)c1ccccc1
InChIInChI=1S/C25H31NO/c1-17(18-9-6-5-7-10-18)26-16-19-11-8-12-21(23(19)27)22-15-20-13-14-25(22,4)24(20,2)3/h5-12,16-17,20,22,27H,13-15H2,1-4H3/b26-16+/t17-,20+,22-,25-/m1/s1
InChIKeySYLDMVZJYLUYCY-ACJQLZBESA-N
MW361.53 g/mol
LogP6.50
Rot. Bonds4

About 2-[[(1R)-1-phenylethyl]iminomethyl]-6-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]phenol

2-[[(1R)-1-phenylethyl]iminomethyl]-6-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]phenol (PubChem CID 135908468) has the molecular formula C25H31NO and a molecular weight of 361.53 g/mol. Its IUPAC name is 2-[[(1R)-1-phenylethyl]iminomethyl]-6-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]phenol.

Molecular Properties

Compound Name2-[[(1R)-1-phenylethyl]iminomethyl]-6-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]phenol
PubChem CID135908468
Molecular FormulaC25H31NO
Molecular Weight361.53 g/mol
Exact Mass361.24
IUPAC Name2-[[(1R)-1-phenylethyl]iminomethyl]-6-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]phenol
SMILESC[C@@H](/N=C/c1cccc([C@H]2C[C@@H]3CC[C@@]2(C)C3(C)C)c1O)c1ccccc1
InChIInChI=1S/C25H31NO/c1-17(18-9-6-5-7-10-18)26-16-19-11-8-12-21(23(19)27)22-15-20-13-14-25(22,4)24(20,2)3/h5-12,16-17,20,22,27H,13-15H2,1-4H3/b26-16+/t17-,20+,22-,25-/m1/s1
InChIKeySYLDMVZJYLUYCY-ACJQLZBESA-N
XLogP6.50
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.53
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[[(1R)-1-phenylethyl]iminomethyl]-2,6-bis[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]phenol
CID 137175881
2-methoxy-6-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]phenol
CID 3035148
2-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]iminomethyl]phenol
CID 137047925
palladium;bis(2-[[(1S)-1-phenylethyl]iminomethyl]naphthalen-1-ol)
CID 139246617
4-(hydroxymethyl)-2,6-bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenol
CID 142768919
[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-phenylpropanoate
CID 102316654
1,7,7-trimethyl-2-(2-methyl-3-phosphorosophenyl)bicyclo[2.2.1]heptane
CID 67639379
3-[[(1S)-1-phenylethyl]iminomethyl]naphthalen-2-ol
CID 136773252
N-[(1R)-1-phenylethyl]-1-(2-piperidin-1-ylphenyl)methanimine
CID 10493884
chlororuthenium;1-methyl-4-propan-2-ylbenzene;2-[[(1S)-1-phenylethyl]iminomethyl]phenol
CID 135405295
[(1R,4R)-7,7-dimethyl-2-[(1R)-1-phenylethyl]imino-1-bicyclo[2.2.1]heptanyl]-diphenylmethanol
CID 101415698
2,2-diphenyl-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide
CID 4635743

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-phenylethyl]iminomethyl]-6-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]phenol?
The IUPAC name of 2-[[(1R)-1-phenylethyl]iminomethyl]-6-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]phenol (CID 135908468) is 2-[[(1R)-1-phenylethyl]iminomethyl]-6-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]phenol.
What is the SMILES notation for 2-[[(1R)-1-phenylethyl]iminomethyl]-6-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]phenol?
The canonical SMILES for 2-[[(1R)-1-phenylethyl]iminomethyl]-6-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]phenol is C[C@@H](/N=C/c1cccc([C@H]2C[C@@H]3CC[C@@]2(C)C3(C)C)c1O)c1ccccc1.
What is the InChIKey of 2-[[(1R)-1-phenylethyl]iminomethyl]-6-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]phenol?
The InChIKey is SYLDMVZJYLUYCY-ACJQLZBESA-N. The full InChI is InChI=1S/C25H31NO/c1-17(18-9-6-5-7-10-18)26-16-19-11-8-12-21(23(19)27)22-15-20-13-14-25(22,4)24(20,2)3/h5-12,16-17,20,22,27H,13-15H2,1-4H3/b26-16+/t17-,20+,22-,25-/m1/s1.
What are the key properties of 2-[[(1R)-1-phenylethyl]iminomethyl]-6-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]phenol?
2-[[(1R)-1-phenylethyl]iminomethyl]-6-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]phenol has a molecular weight of 361.53 g/mol, XLogP of 6.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-phenylethyl]iminomethyl]-6-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]phenol is sourced from PubChem (CID 135908468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).