3-[[(4-hydroxycyclohexyl)-[[4-(hydroxymethyl)phenyl]methyl]amino]methyl]phenol

C21H27NO3 — CID 110009067

IUPAC3-[[(4-hydroxycyclohexyl)-[[4-(hydroxymethyl)phenyl]methyl]amino]methyl]phenol
SMILESOCc1ccc(CN(Cc2cccc(O)c2)C2CCC(O)CC2)cc1
InChIInChI=1S/C21H27NO3/c23-15-17-6-4-16(5-7-17)13-22(19-8-10-20(24)11-9-19)14-18-2-1-3-21(25)12-18/h1-7,12,19-20,23-25H,8-11,13-15H2
InChIKeyUMVNSRAWILPQAI-UHFFFAOYSA-N
MW341.45 g/mol
LogP3.19
Rot. Bonds6

About 3-[[(4-hydroxycyclohexyl)-[[4-(hydroxymethyl)phenyl]methyl]amino]methyl]phenol

3-[[(4-hydroxycyclohexyl)-[[4-(hydroxymethyl)phenyl]methyl]amino]methyl]phenol (PubChem CID 110009067) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is 3-[[(4-hydroxycyclohexyl)-[[4-(hydroxymethyl)phenyl]methyl]amino]methyl]phenol.

Molecular Properties

Compound Name3-[[(4-hydroxycyclohexyl)-[[4-(hydroxymethyl)phenyl]methyl]amino]methyl]phenol
PubChem CID110009067
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name3-[[(4-hydroxycyclohexyl)-[[4-(hydroxymethyl)phenyl]methyl]amino]methyl]phenol
SMILESOCc1ccc(CN(Cc2cccc(O)c2)C2CCC(O)CC2)cc1
InChIInChI=1S/C21H27NO3/c23-15-17-6-4-16(5-7-17)13-22(19-8-10-20(24)11-9-19)14-18-2-1-3-21(25)12-18/h1-7,12,19-20,23-25H,8-11,13-15H2
InChIKeyUMVNSRAWILPQAI-UHFFFAOYSA-N
XLogP3.19
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(4-hydroxycyclohexyl)-(5-hydroxypentyl)amino]methyl]phenol
CID 111434933
3-[[(6-chloro-3-pyridinyl)methyl-(4-hydroxycyclohexyl)amino]methyl]phenol
CID 111434936
[4-[[cyclopropyl-[(3-fluorophenyl)methyl]amino]methyl]phenyl]methanol
CID 110008215
N,N-diethyl-2-[(4-hydroxycyclohexyl)-[(3-hydroxyphenyl)methyl]amino]acetamide
CID 110929697
3-[[(4-hydroxycyclohexyl)-[(2-methyl-1,3-oxazol-5-yl)methyl]amino]methyl]phenol
CID 146138888
3-[[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-(4-hydroxycyclohexyl)amino]methyl]phenol
CID 110919062
3-[[cyclobutyl(2-hydroxyethyl)amino]methyl]phenol
CID 102679360
3-[cyclopropyl-[(3-hydroxyphenyl)methyl]amino]propanoic acid
CID 65054828
3-[[2,5-dioxaspiro[3.4]octan-6-ylmethyl-(4-hydroxycyclohexyl)amino]methyl]phenol
CID 167980448
2-[(4-hydroxycyclohexyl)-[(3-hydroxyphenyl)methyl]amino]-N-prop-2-ynylacetamide
CID 154747579
3-[[cyclopropyl(2-ethoxyethyl)amino]methyl]phenol
CID 56795293
3-[[cyclopentyl(2-methylpropyl)amino]methyl]phenol
CID 82982762

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-hydroxycyclohexyl)-[[4-(hydroxymethyl)phenyl]methyl]amino]methyl]phenol?
The IUPAC name of 3-[[(4-hydroxycyclohexyl)-[[4-(hydroxymethyl)phenyl]methyl]amino]methyl]phenol (CID 110009067) is 3-[[(4-hydroxycyclohexyl)-[[4-(hydroxymethyl)phenyl]methyl]amino]methyl]phenol.
What is the SMILES notation for 3-[[(4-hydroxycyclohexyl)-[[4-(hydroxymethyl)phenyl]methyl]amino]methyl]phenol?
The canonical SMILES for 3-[[(4-hydroxycyclohexyl)-[[4-(hydroxymethyl)phenyl]methyl]amino]methyl]phenol is OCc1ccc(CN(Cc2cccc(O)c2)C2CCC(O)CC2)cc1.
What is the InChIKey of 3-[[(4-hydroxycyclohexyl)-[[4-(hydroxymethyl)phenyl]methyl]amino]methyl]phenol?
The InChIKey is UMVNSRAWILPQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3/c23-15-17-6-4-16(5-7-17)13-22(19-8-10-20(24)11-9-19)14-18-2-1-3-21(25)12-18/h1-7,12,19-20,23-25H,8-11,13-15H2.
What are the key properties of 3-[[(4-hydroxycyclohexyl)-[[4-(hydroxymethyl)phenyl]methyl]amino]methyl]phenol?
3-[[(4-hydroxycyclohexyl)-[[4-(hydroxymethyl)phenyl]methyl]amino]methyl]phenol has a molecular weight of 341.45 g/mol, XLogP of 3.19, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-hydroxycyclohexyl)-[[4-(hydroxymethyl)phenyl]methyl]amino]methyl]phenol is sourced from PubChem (CID 110009067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).