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

C14H21NO3 — CID 113357947

IUPAC4-[[(1-propylcyclopropyl)methylamino]methyl]benzene-1,2,3-triol
SMILESCCCC1(CNCc2ccc(O)c(O)c2O)CC1
InChIInChI=1S/C14H21NO3/c1-2-5-14(6-7-14)9-15-8-10-3-4-11(16)13(18)12(10)17/h3-4,15-18H,2,5-9H2,1H3
InChIKeyHZGOLUVMVUIAPO-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.47
Rot. Bonds6

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

4-[[(1-propylcyclopropyl)methylamino]methyl]benzene-1,2,3-triol (PubChem CID 113357947) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 4-[[(1-propylcyclopropyl)methylamino]methyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[[(1-propylcyclopropyl)methylamino]methyl]benzene-1,2,3-triol
PubChem CID113357947
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name4-[[(1-propylcyclopropyl)methylamino]methyl]benzene-1,2,3-triol
SMILESCCCC1(CNCc2ccc(O)c(O)c2O)CC1
InChIInChI=1S/C14H21NO3/c1-2-5-14(6-7-14)9-15-8-10-3-4-11(16)13(18)12(10)17/h3-4,15-18H,2,5-9H2,1H3
InChIKeyHZGOLUVMVUIAPO-UHFFFAOYSA-N
XLogP2.47
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

3-[[[1-(2-hydroxyethyl)cyclopropyl]methylamino]methyl]benzene-1,2-diol
CID 114756017
3-[[(1-ethylcyclobutyl)methylamino]methyl]benzene-1,2-diol
CID 103953663
4-[[(1-hydroxycyclohexyl)methylamino]methyl]benzene-1,2,3-triol
CID 103953323
4-[[2-[(2,3,4-trihydroxyphenyl)methylamino]ethylamino]methyl]benzene-1,2,3-triol
CID 71368052
4-[[(1-methylcyclobutyl)amino]methyl]benzene-1,2,3-triol
CID 103953918
2-bromo-6-[[(1-ethylcyclopropyl)methylamino]methyl]phenol
CID 103735468
3-fluoro-4-[[(1-propylcyclopropyl)methylamino]methyl]benzonitrile
CID 103823599
2-[[[1-(2-hydroxyethyl)cyclopropyl]methylamino]methyl]-6-methoxyphenol
CID 114750189
1-(4-methylsulfanylphenyl)-N-[(1-propylcyclopropyl)methyl]methanamine
CID 114099622
N-[(1-propylcyclopropyl)methyl]-1-thiophen-3-ylmethanamine
CID 115696320
1-(1-methylpyrrol-3-yl)-N-[(1-propylcyclopropyl)methyl]methanamine
CID 115868047
1-(furan-2-yl)-N-[(1-propylcyclopropyl)methyl]methanamine
CID 115696278

Frequently Asked Questions

What is the IUPAC name of 4-[[(1-propylcyclopropyl)methylamino]methyl]benzene-1,2,3-triol?
The IUPAC name of 4-[[(1-propylcyclopropyl)methylamino]methyl]benzene-1,2,3-triol (CID 113357947) is 4-[[(1-propylcyclopropyl)methylamino]methyl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[[(1-propylcyclopropyl)methylamino]methyl]benzene-1,2,3-triol?
The canonical SMILES for 4-[[(1-propylcyclopropyl)methylamino]methyl]benzene-1,2,3-triol is CCCC1(CNCc2ccc(O)c(O)c2O)CC1.
What is the InChIKey of 4-[[(1-propylcyclopropyl)methylamino]methyl]benzene-1,2,3-triol?
The InChIKey is HZGOLUVMVUIAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-2-5-14(6-7-14)9-15-8-10-3-4-11(16)13(18)12(10)17/h3-4,15-18H,2,5-9H2,1H3.
What are the key properties of 4-[[(1-propylcyclopropyl)methylamino]methyl]benzene-1,2,3-triol?
4-[[(1-propylcyclopropyl)methylamino]methyl]benzene-1,2,3-triol has a molecular weight of 251.33 g/mol, XLogP of 2.47, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1-propylcyclopropyl)methylamino]methyl]benzene-1,2,3-triol is sourced from PubChem (CID 113357947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).