2-[[[(1R,2R)-2-[(2-hydroxy-3-methylphenyl)methylamino]cyclohexyl]amino]methyl]-6-methylphenol

C22H30N2O2 — CID 90329687

IUPAC2-[[[(1R,2R)-2-[(2-hydroxy-3-methylphenyl)methylamino]cyclohexyl]amino]methyl]-6-methylphenol
SMILESCc1cccc(CN[C@@H]2CCCC[C@H]2NCc2cccc(C)c2O)c1O
InChIInChI=1S/C22H30N2O2/c1-15-7-5-9-17(21(15)25)13-23-19-11-3-4-12-20(19)24-14-18-10-6-8-16(2)22(18)26/h5-10,19-20,23-26H,3-4,11-14H2,1-2H3/t19-,20-/m1/s1
InChIKeyKLCHETOEPBBQOW-WOJBJXKFSA-N
MW354.49 g/mol
LogP3.91
Rot. Bonds6

About 2-[[[(1R,2R)-2-[(2-hydroxy-3-methylphenyl)methylamino]cyclohexyl]amino]methyl]-6-methylphenol

2-[[[(1R,2R)-2-[(2-hydroxy-3-methylphenyl)methylamino]cyclohexyl]amino]methyl]-6-methylphenol (PubChem CID 90329687) has the molecular formula C22H30N2O2 and a molecular weight of 354.49 g/mol. Its IUPAC name is 2-[[[(1R,2R)-2-[(2-hydroxy-3-methylphenyl)methylamino]cyclohexyl]amino]methyl]-6-methylphenol.

Molecular Properties

Compound Name2-[[[(1R,2R)-2-[(2-hydroxy-3-methylphenyl)methylamino]cyclohexyl]amino]methyl]-6-methylphenol
PubChem CID90329687
Molecular FormulaC22H30N2O2
Molecular Weight354.49 g/mol
Exact Mass354.23
IUPAC Name2-[[[(1R,2R)-2-[(2-hydroxy-3-methylphenyl)methylamino]cyclohexyl]amino]methyl]-6-methylphenol
SMILESCc1cccc(CN[C@@H]2CCCC[C@H]2NCc2cccc(C)c2O)c1O
InChIInChI=1S/C22H30N2O2/c1-15-7-5-9-17(21(15)25)13-23-19-11-3-4-12-20(19)24-14-18-10-6-8-16(2)22(18)26/h5-10,19-20,23-26H,3-4,11-14H2,1-2H3/t19-,20-/m1/s1
InChIKeyKLCHETOEPBBQOW-WOJBJXKFSA-N
XLogP3.91
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 53.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2-methoxycyclopentyl)amino]methyl]-6-methylphenol
CID 112554340
trans-(1R,2R)-1-N,2-N-bis[(2-methylphenyl)methyl]cyclohexane-1,2-diamine
CID 15739492
2-[[[(2R)-2-[(2-hydroxyphenyl)methylamino]cyclohexyl]amino]methyl]phenol
CID 138615280
2-[(2,3-dimethylphenyl)methylamino]cyclohexan-1-ol
CID 55063844
2-[[[(2S)-2-[[2-hydroxy-3-[2-(trifluoromethyl)phenyl]phenyl]methylamino]cyclohexyl]amino]methyl]-6-(2-methylphenyl)phenol
CID 71032113
2-methyl-6-[[(4-methylcycloheptyl)amino]methyl]phenol
CID 102809836
2-methyl-6-[[(3-methylcyclobutyl)amino]methyl]phenol
CID 115908013
2-[[[(1R,2R)-2-[(2-hydroxyphenyl)methylamino]cyclohexyl]amino]methyl]phenol;platinum(2+);dichloride
CID 25192413
2-[(2-cyclopentylethylamino)methyl]-6-methylphenol
CID 112554008
2-chloro-6-[[(2-methylsulfanylcyclohexyl)amino]methyl]phenol
CID 103923196
2-methyl-6-[[(5-methyl-2-propan-2-ylcyclohexyl)amino]methyl]phenol
CID 115951249
2-chloro-6-[[(2-hydroxycyclopentyl)amino]methyl]phenol
CID 115907651

Frequently Asked Questions

What is the IUPAC name of 2-[[[(1R,2R)-2-[(2-hydroxy-3-methylphenyl)methylamino]cyclohexyl]amino]methyl]-6-methylphenol?
The IUPAC name of 2-[[[(1R,2R)-2-[(2-hydroxy-3-methylphenyl)methylamino]cyclohexyl]amino]methyl]-6-methylphenol (CID 90329687) is 2-[[[(1R,2R)-2-[(2-hydroxy-3-methylphenyl)methylamino]cyclohexyl]amino]methyl]-6-methylphenol.
What is the SMILES notation for 2-[[[(1R,2R)-2-[(2-hydroxy-3-methylphenyl)methylamino]cyclohexyl]amino]methyl]-6-methylphenol?
The canonical SMILES for 2-[[[(1R,2R)-2-[(2-hydroxy-3-methylphenyl)methylamino]cyclohexyl]amino]methyl]-6-methylphenol is Cc1cccc(CN[C@@H]2CCCC[C@H]2NCc2cccc(C)c2O)c1O.
What is the InChIKey of 2-[[[(1R,2R)-2-[(2-hydroxy-3-methylphenyl)methylamino]cyclohexyl]amino]methyl]-6-methylphenol?
The InChIKey is KLCHETOEPBBQOW-WOJBJXKFSA-N. The full InChI is InChI=1S/C22H30N2O2/c1-15-7-5-9-17(21(15)25)13-23-19-11-3-4-12-20(19)24-14-18-10-6-8-16(2)22(18)26/h5-10,19-20,23-26H,3-4,11-14H2,1-2H3/t19-,20-/m1/s1.
What are the key properties of 2-[[[(1R,2R)-2-[(2-hydroxy-3-methylphenyl)methylamino]cyclohexyl]amino]methyl]-6-methylphenol?
2-[[[(1R,2R)-2-[(2-hydroxy-3-methylphenyl)methylamino]cyclohexyl]amino]methyl]-6-methylphenol has a molecular weight of 354.49 g/mol, XLogP of 3.91, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(1R,2R)-2-[(2-hydroxy-3-methylphenyl)methylamino]cyclohexyl]amino]methyl]-6-methylphenol is sourced from PubChem (CID 90329687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).