2-[[2-[(3R)-3-(3-methylphenoxy)cyclohexyl]propylamino]methyl]phenol

C23H31NO2 — CID 134259560

IUPAC2-[[2-[(3R)-3-(3-methylphenoxy)cyclohexyl]propylamino]methyl]phenol
SMILESCc1cccc(O[C@@H]2CCCC(C(C)CNCc3ccccc3O)C2)c1
InChIInChI=1S/C23H31NO2/c1-17-7-5-10-21(13-17)26-22-11-6-9-19(14-22)18(2)15-24-16-20-8-3-4-12-23(20)25/h3-5,7-8,10,12-13,18-19,22,24-25H,6,9,11,14-16H2,1-2H3/t18?,19?,22-/m1/s1
InChIKeyHHEWPSDKORREPQ-OBFZPWGMSA-N
MW353.51 g/mol
LogP5.06
Rot. Bonds7

About 2-[[2-[(3R)-3-(3-methylphenoxy)cyclohexyl]propylamino]methyl]phenol

2-[[2-[(3R)-3-(3-methylphenoxy)cyclohexyl]propylamino]methyl]phenol (PubChem CID 134259560) has the molecular formula C23H31NO2 and a molecular weight of 353.51 g/mol. Its IUPAC name is 2-[[2-[(3R)-3-(3-methylphenoxy)cyclohexyl]propylamino]methyl]phenol.

Molecular Properties

Compound Name2-[[2-[(3R)-3-(3-methylphenoxy)cyclohexyl]propylamino]methyl]phenol
PubChem CID134259560
Molecular FormulaC23H31NO2
Molecular Weight353.51 g/mol
Exact Mass353.24
IUPAC Name2-[[2-[(3R)-3-(3-methylphenoxy)cyclohexyl]propylamino]methyl]phenol
SMILESCc1cccc(O[C@@H]2CCCC(C(C)CNCc3ccccc3O)C2)c1
InChIInChI=1S/C23H31NO2/c1-17-7-5-10-21(13-17)26-22-11-6-9-19(14-22)18(2)15-24-16-20-8-3-4-12-23(20)25/h3-5,7-8,10,12-13,18-19,22,24-25H,6,9,11,14-16H2,1-2H3/t18?,19?,22-/m1/s1
InChIKeyHHEWPSDKORREPQ-OBFZPWGMSA-N
XLogP5.06
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.51
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propylamino]methyl]phenol
CID 134248685
N-[(2-chlorophenyl)methyl]-2-[3-(3-methylphenoxy)cyclohexyl]propan-1-amine
CID 134248693
N-[(2-chlorophenyl)methyl]-2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propan-1-amine
CID 134248694
bis(N-methyl-2-[3-(3-methylphenoxy)cyclohexyl]-N-[(4-methylphenyl)methyl]propan-1-amine);3-[[methyl-[2-[3-(3-methylphenoxy)cyclohexyl]propyl]amino]methyl]phenol;2-[3-(3-methylphenoxy)cyclohexyl]-N-[(4-methylphenyl)methyl]propan-1-amine;2-[[2-[3-(3-methylphenoxy)cyclohexyl]propylamino]methyl]phenol
CID 159181687
N-[(4-chlorophenyl)methyl]-2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propan-1-amine
CID 134248722
N-[(3-chlorophenyl)methyl]-2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propan-1-amine
CID 134248679
2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]-N-(pyridin-3-ylmethyl)propan-1-amine
CID 134248673
N-[2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propyl]pyridin-4-amine
CID 134248703
N-[2-[(3R)-3-(3-methylphenoxy)cyclohexyl]propyl]pyridin-4-amine
CID 134259557
N-(3H-benzimidazol-5-ylmethyl)-2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propan-1-amine
CID 134248687
4-ethylpyridine;methane;2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propanal;2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]-N-(pyridin-4-ylmethyl)propan-1-amine;tetrakis(propan-2-ol);titanium
CID 158541404
N-benzyl-N-methyl-2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propan-1-amine
CID 134259562

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3R)-3-(3-methylphenoxy)cyclohexyl]propylamino]methyl]phenol?
The IUPAC name of 2-[[2-[(3R)-3-(3-methylphenoxy)cyclohexyl]propylamino]methyl]phenol (CID 134259560) is 2-[[2-[(3R)-3-(3-methylphenoxy)cyclohexyl]propylamino]methyl]phenol.
What is the SMILES notation for 2-[[2-[(3R)-3-(3-methylphenoxy)cyclohexyl]propylamino]methyl]phenol?
The canonical SMILES for 2-[[2-[(3R)-3-(3-methylphenoxy)cyclohexyl]propylamino]methyl]phenol is Cc1cccc(O[C@@H]2CCCC(C(C)CNCc3ccccc3O)C2)c1.
What is the InChIKey of 2-[[2-[(3R)-3-(3-methylphenoxy)cyclohexyl]propylamino]methyl]phenol?
The InChIKey is HHEWPSDKORREPQ-OBFZPWGMSA-N. The full InChI is InChI=1S/C23H31NO2/c1-17-7-5-10-21(13-17)26-22-11-6-9-19(14-22)18(2)15-24-16-20-8-3-4-12-23(20)25/h3-5,7-8,10,12-13,18-19,22,24-25H,6,9,11,14-16H2,1-2H3/t18?,19?,22-/m1/s1.
What are the key properties of 2-[[2-[(3R)-3-(3-methylphenoxy)cyclohexyl]propylamino]methyl]phenol?
2-[[2-[(3R)-3-(3-methylphenoxy)cyclohexyl]propylamino]methyl]phenol has a molecular weight of 353.51 g/mol, XLogP of 5.06, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3R)-3-(3-methylphenoxy)cyclohexyl]propylamino]methyl]phenol is sourced from PubChem (CID 134259560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).