3-[(1R,2S,4S)-2-[(dimethylamino)methyl]-1-hydroxy-4-phenylmethoxycyclohexyl]phenol

C22H29NO3 — CID 124603005

IUPAC3-[(1R,2S,4S)-2-[(dimethylamino)methyl]-1-hydroxy-4-phenylmethoxycyclohexyl]phenol
SMILESCN(C)C[C@@H]1C[C@@H](OCc2ccccc2)CC[C@]1(O)c1cccc(O)c1
InChIInChI=1S/C22H29NO3/c1-23(2)15-19-14-21(26-16-17-7-4-3-5-8-17)11-12-22(19,25)18-9-6-10-20(24)13-18/h3-10,13,19,21,24-25H,11-12,14-16H2,1-2H3/t19-,21-,22-/m0/s1
InChIKeyUFSJBZXEOLDRCN-BVSLBCMMSA-N
MW355.48 g/mol
LogP3.53
Rot. Bonds6

About 3-[(1R,2S,4S)-2-[(dimethylamino)methyl]-1-hydroxy-4-phenylmethoxycyclohexyl]phenol

3-[(1R,2S,4S)-2-[(dimethylamino)methyl]-1-hydroxy-4-phenylmethoxycyclohexyl]phenol (PubChem CID 124603005) has the molecular formula C22H29NO3 and a molecular weight of 355.48 g/mol. Its IUPAC name is 3-[(1R,2S,4S)-2-[(dimethylamino)methyl]-1-hydroxy-4-phenylmethoxycyclohexyl]phenol.

Molecular Properties

Compound Name3-[(1R,2S,4S)-2-[(dimethylamino)methyl]-1-hydroxy-4-phenylmethoxycyclohexyl]phenol
PubChem CID124603005
Molecular FormulaC22H29NO3
Molecular Weight355.48 g/mol
Exact Mass355.21
IUPAC Name3-[(1R,2S,4S)-2-[(dimethylamino)methyl]-1-hydroxy-4-phenylmethoxycyclohexyl]phenol
SMILESCN(C)C[C@@H]1C[C@@H](OCc2ccccc2)CC[C@]1(O)c1cccc(O)c1
InChIInChI=1S/C22H29NO3/c1-23(2)15-19-14-21(26-16-17-7-4-3-5-8-17)11-12-22(19,25)18-9-6-10-20(24)13-18/h3-10,13,19,21,24-25H,11-12,14-16H2,1-2H3/t19-,21-,22-/m0/s1
InChIKeyUFSJBZXEOLDRCN-BVSLBCMMSA-N
XLogP3.53
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(1R,2S,4S)-2-[(dimethylamino)methyl]-1-hydroxy-4-phenylmethoxycyclohexyl]phenol with MolForge

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Related Compounds

3-[(1R,2R,4S)-2-[(dimethylamino)methyl]-4-[(4-fluorophenyl)methoxy]-1-hydroxycyclohexyl]phenol
CID 66606904
1-(3-bromophenyl)-2-[(dimethylamino)methyl]-4-phenylmethoxycyclohexan-1-ol
CID 10112718
1-(3,5-dichlorophenyl)-2-[(dimethylamino)methyl]-4-phenylmethoxycyclohexan-1-ol
CID 10272836
2-[(dimethylamino)methyl]-1-(3-fluorophenyl)-4-[(4-fluorophenyl)methoxy]cyclohexan-1-ol
CID 23105880
(1R,2R,4S)-2-[(dimethylamino)methyl]-1-(3-methyl-2-sulfanylphenyl)-4-phenylmethoxycyclohexan-1-ol;hydrochloride
CID 67641634
2-[(dimethylamino)methyl]-1-[(3-methoxyphenyl)methyl]-4-phenylmethoxycyclohexan-1-ol
CID 23105820
1-benzyl-3-[(dimethylamino)methyl]-4-(3-hydroxyphenyl)piperidin-4-ol
CID 141444113
1-(4-tert-butylphenyl)-2-[(dimethylamino)methyl]-4-[(4-fluorophenyl)methoxy]cyclohexan-1-ol
CID 23105803
1-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(dimethylamino)methyl]-4-[(4-fluorophenyl)methoxy]cyclohexan-1-ol
CID 23105707
[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl] 2-hydroxybenzoate
CID 69135770
2-[(dimethylamino)methyl]-4-[(4-fluorophenyl)methoxy]-1-[(3-fluorophenyl)methyl]cyclohexan-1-ol
CID 23105839
2-[(dimethylamino)methyl]-4-[(4-fluorophenyl)methoxy]-1-thiophen-2-ylcyclohexan-1-ol
CID 23105744

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2S,4S)-2-[(dimethylamino)methyl]-1-hydroxy-4-phenylmethoxycyclohexyl]phenol?
The IUPAC name of 3-[(1R,2S,4S)-2-[(dimethylamino)methyl]-1-hydroxy-4-phenylmethoxycyclohexyl]phenol (CID 124603005) is 3-[(1R,2S,4S)-2-[(dimethylamino)methyl]-1-hydroxy-4-phenylmethoxycyclohexyl]phenol.
What is the SMILES notation for 3-[(1R,2S,4S)-2-[(dimethylamino)methyl]-1-hydroxy-4-phenylmethoxycyclohexyl]phenol?
The canonical SMILES for 3-[(1R,2S,4S)-2-[(dimethylamino)methyl]-1-hydroxy-4-phenylmethoxycyclohexyl]phenol is CN(C)C[C@@H]1C[C@@H](OCc2ccccc2)CC[C@]1(O)c1cccc(O)c1.
What is the InChIKey of 3-[(1R,2S,4S)-2-[(dimethylamino)methyl]-1-hydroxy-4-phenylmethoxycyclohexyl]phenol?
The InChIKey is UFSJBZXEOLDRCN-BVSLBCMMSA-N. The full InChI is InChI=1S/C22H29NO3/c1-23(2)15-19-14-21(26-16-17-7-4-3-5-8-17)11-12-22(19,25)18-9-6-10-20(24)13-18/h3-10,13,19,21,24-25H,11-12,14-16H2,1-2H3/t19-,21-,22-/m0/s1.
What are the key properties of 3-[(1R,2S,4S)-2-[(dimethylamino)methyl]-1-hydroxy-4-phenylmethoxycyclohexyl]phenol?
3-[(1R,2S,4S)-2-[(dimethylamino)methyl]-1-hydroxy-4-phenylmethoxycyclohexyl]phenol has a molecular weight of 355.48 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2S,4S)-2-[(dimethylamino)methyl]-1-hydroxy-4-phenylmethoxycyclohexyl]phenol is sourced from PubChem (CID 124603005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).