2-[[cyclohexyl-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]amino]methyl]phenol

C23H31NO3 — CID 7872383

IUPAC2-[[cyclohexyl-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]amino]methyl]phenol
SMILESCc1ccccc1OC[C@@H](O)CN(Cc1ccccc1O)C1CCCCC1
InChIInChI=1S/C23H31NO3/c1-18-9-5-8-14-23(18)27-17-21(25)16-24(20-11-3-2-4-12-20)15-19-10-6-7-13-22(19)26/h5-10,13-14,20-21,25-26H,2-4,11-12,15-17H2,1H3/t21-/m0/s1
InChIKeyKQTVIFQARXOSBP-NRFANRHFSA-N
MW369.51 g/mol
LogP4.28
Rot. Bonds8

About 2-[[cyclohexyl-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]amino]methyl]phenol

2-[[cyclohexyl-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]amino]methyl]phenol (PubChem CID 7872383) has the molecular formula C23H31NO3 and a molecular weight of 369.51 g/mol. Its IUPAC name is 2-[[cyclohexyl-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]amino]methyl]phenol.

Molecular Properties

Compound Name2-[[cyclohexyl-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]amino]methyl]phenol
PubChem CID7872383
Molecular FormulaC23H31NO3
Molecular Weight369.51 g/mol
Exact Mass369.23
IUPAC Name2-[[cyclohexyl-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]amino]methyl]phenol
SMILESCc1ccccc1OC[C@@H](O)CN(Cc1ccccc1O)C1CCCCC1
InChIInChI=1S/C23H31NO3/c1-18-9-5-8-14-23(18)27-17-21(25)16-24(20-11-3-2-4-12-20)15-19-10-6-7-13-22(19)26/h5-10,13-14,20-21,25-26H,2-4,11-12,15-17H2,1H3/t21-/m0/s1
InChIKeyKQTVIFQARXOSBP-NRFANRHFSA-N
XLogP4.28
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[cyclohexyl-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]amino]methyl]phenol with MolForge

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Related Compounds

(2S)-1-[cyclopropyl-[(4-methylphenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 93163790
1-[cyclopropyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 42794853
1-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 46007609
(2S)-1-[cyclopropyl-[(5-methylfuran-2-yl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 93161874
2-[[[(2R)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]-cyclohexylamino]methyl]phenol
CID 7872369
1-[cyclohexyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-methoxypropan-2-ol
CID 42794844
1-(2-chlorophenoxy)-3-[cyclopropyl-[(2-methoxyphenyl)methyl]amino]propan-2-ol
CID 112840259
1-[cyclohexyl(ethyl)amino]-3-(2,4-dimethylphenoxy)propan-2-ol chloride
CID 21237610
(2R)-1-[cyclopropyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 93116154
1-[cyclohexyl(methyl)amino]-3-(2-propan-2-ylphenoxy)propan-2-ol chloride
CID 46863798
1-[2-(aminomethyl)phenoxy]-3-[cyclopropyl(ethyl)amino]propan-2-ol
CID 43263892
1-(dicyclohexylamino)-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 22330841

Frequently Asked Questions

What is the IUPAC name of 2-[[cyclohexyl-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]amino]methyl]phenol?
The IUPAC name of 2-[[cyclohexyl-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]amino]methyl]phenol (CID 7872383) is 2-[[cyclohexyl-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]amino]methyl]phenol.
What is the SMILES notation for 2-[[cyclohexyl-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]amino]methyl]phenol?
The canonical SMILES for 2-[[cyclohexyl-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]amino]methyl]phenol is Cc1ccccc1OC[C@@H](O)CN(Cc1ccccc1O)C1CCCCC1.
What is the InChIKey of 2-[[cyclohexyl-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]amino]methyl]phenol?
The InChIKey is KQTVIFQARXOSBP-NRFANRHFSA-N. The full InChI is InChI=1S/C23H31NO3/c1-18-9-5-8-14-23(18)27-17-21(25)16-24(20-11-3-2-4-12-20)15-19-10-6-7-13-22(19)26/h5-10,13-14,20-21,25-26H,2-4,11-12,15-17H2,1H3/t21-/m0/s1.
What are the key properties of 2-[[cyclohexyl-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]amino]methyl]phenol?
2-[[cyclohexyl-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]amino]methyl]phenol has a molecular weight of 369.51 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclohexyl-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]amino]methyl]phenol is sourced from PubChem (CID 7872383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).