4-[[(1-hydroxycyclohexyl)methylamino]methyl]benzene-1,2,3-triol

C14H21NO4 — CID 103953323

IUPAC4-[[(1-hydroxycyclohexyl)methylamino]methyl]benzene-1,2,3-triol
SMILESOc1ccc(CNCC2(O)CCCCC2)c(O)c1O
InChIInChI=1S/C14H21NO4/c16-11-5-4-10(12(17)13(11)18)8-15-9-14(19)6-2-1-3-7-14/h4-5,15-19H,1-3,6-9H2
InChIKeyUSHGRFYYWAHLNB-UHFFFAOYSA-N
MW267.32 g/mol
LogP1.59
Rot. Bonds4

About 4-[[(1-hydroxycyclohexyl)methylamino]methyl]benzene-1,2,3-triol

4-[[(1-hydroxycyclohexyl)methylamino]methyl]benzene-1,2,3-triol (PubChem CID 103953323) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 4-[[(1-hydroxycyclohexyl)methylamino]methyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[[(1-hydroxycyclohexyl)methylamino]methyl]benzene-1,2,3-triol
PubChem CID103953323
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name4-[[(1-hydroxycyclohexyl)methylamino]methyl]benzene-1,2,3-triol
SMILESOc1ccc(CNCC2(O)CCCCC2)c(O)c1O
InChIInChI=1S/C14H21NO4/c16-11-5-4-10(12(17)13(11)18)8-15-9-14(19)6-2-1-3-7-14/h4-5,15-19H,1-3,6-9H2
InChIKeyUSHGRFYYWAHLNB-UHFFFAOYSA-N
XLogP1.59
TPSA92.95 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 51.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-bromo-6-[[(1-hydroxycyclopentyl)methylamino]methyl]phenol
CID 63934114
2-fluoro-6-[[(1-hydroxycyclopentyl)methylamino]methyl]phenol
CID 112606953
2-[[(1-hydroxycyclobutyl)methylamino]methyl]-4-methylphenol
CID 115625701
4-[[(1-propylcyclopropyl)methylamino]methyl]benzene-1,2,3-triol
CID 113357947
2-ethoxy-6-[[(1-hydroxycyclopentyl)methylamino]methyl]phenol
CID 63933499
1-[(benzylamino)methyl]cycloheptan-1-ol
CID 60710694
1-[[(2-bromophenyl)methylamino]methyl]cyclopentan-1-ol
CID 63931838
3-chloro-2-[[(1-hydroxycyclohexyl)methylamino]methyl]phenol
CID 78960594
4-[[(1-methylcyclobutyl)amino]methyl]benzene-1,2,3-triol
CID 103953918
1-[[(2,4-dimethoxyphenyl)methylamino]methyl]cycloheptan-1-ol
CID 63362793
1-[[(3,5-difluoro-4-hydroxyphenyl)methylamino]methyl]cycloheptan-1-ol
CID 79831783
4-[[(1-hydroxycyclohexyl)methylamino]methyl]-3-methylbenzamide
CID 114480437

Frequently Asked Questions

What is the IUPAC name of 4-[[(1-hydroxycyclohexyl)methylamino]methyl]benzene-1,2,3-triol?
The IUPAC name of 4-[[(1-hydroxycyclohexyl)methylamino]methyl]benzene-1,2,3-triol (CID 103953323) is 4-[[(1-hydroxycyclohexyl)methylamino]methyl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[[(1-hydroxycyclohexyl)methylamino]methyl]benzene-1,2,3-triol?
The canonical SMILES for 4-[[(1-hydroxycyclohexyl)methylamino]methyl]benzene-1,2,3-triol is Oc1ccc(CNCC2(O)CCCCC2)c(O)c1O.
What is the InChIKey of 4-[[(1-hydroxycyclohexyl)methylamino]methyl]benzene-1,2,3-triol?
The InChIKey is USHGRFYYWAHLNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c16-11-5-4-10(12(17)13(11)18)8-15-9-14(19)6-2-1-3-7-14/h4-5,15-19H,1-3,6-9H2.
What are the key properties of 4-[[(1-hydroxycyclohexyl)methylamino]methyl]benzene-1,2,3-triol?
4-[[(1-hydroxycyclohexyl)methylamino]methyl]benzene-1,2,3-triol has a molecular weight of 267.32 g/mol, XLogP of 1.59, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1-hydroxycyclohexyl)methylamino]methyl]benzene-1,2,3-triol is sourced from PubChem (CID 103953323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).