5-[3-(dimethylamino)propyl]benzene-1,2,3-triol

C11H17NO3 — CID 170865399

IUPAC5-[3-(dimethylamino)propyl]benzene-1,2,3-triol
SMILESCN(C)CCCc1cc(O)c(O)c(O)c1
InChIInChI=1S/C11H17NO3/c1-12(2)5-3-4-8-6-9(13)11(15)10(14)7-8/h6-7,13-15H,3-5H2,1-2H3
InChIKeyOOZRHPHINPZDRZ-UHFFFAOYSA-N
MW211.26 g/mol
LogP1.30
Rot. Bonds4

About 5-[3-(dimethylamino)propyl]benzene-1,2,3-triol

5-[3-(dimethylamino)propyl]benzene-1,2,3-triol (PubChem CID 170865399) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is 5-[3-(dimethylamino)propyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name5-[3-(dimethylamino)propyl]benzene-1,2,3-triol
PubChem CID170865399
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name5-[3-(dimethylamino)propyl]benzene-1,2,3-triol
SMILESCN(C)CCCc1cc(O)c(O)c(O)c1
InChIInChI=1S/C11H17NO3/c1-12(2)5-3-4-8-6-9(13)11(15)10(14)7-8/h6-7,13-15H,3-5H2,1-2H3
InChIKeyOOZRHPHINPZDRZ-UHFFFAOYSA-N
XLogP1.30
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4,6-tris[10-(dimethylamino)decyl]phenol
CID 150884790
5-hexylbenzene-1,2,3-triol
CID 54026211
4-[3-(dimethylamino)propyl]-2-iodo-6-methoxyphenol
CID 170865187
2-[3-(dimethylamino)propyl]-4,6-difluorophenol
CID 170865567
4-(3,5-difluorophenyl)-N,N-dimethylbutan-1-amine
CID 141112133
2-[3-(dimethylamino)propyl]-5-fluorophenol
CID 170865708
3-(3-fluoro-5-iodophenyl)-N,N-dimethylpropan-1-amine
CID 170866056
4-[2-(dimethylamino)ethyl]benzene-1,2-diol;hydrobromide
CID 71442477
3-[4-(4-chlorophenoxy)phenyl]-N,N-dimethylpropan-1-amine
CID 70586512
3-(4-ethoxy-3,5-dimethylphenyl)-N,N-dimethylpropan-1-amine
CID 170866561
N,N-dimethyl-3-phenylpropan-1-amine;nitric acid
CID 173132707
9-(3,4,5-trihydroxyphenyl)nonanoic acid
CID 162392807

Frequently Asked Questions

What is the IUPAC name of 5-[3-(dimethylamino)propyl]benzene-1,2,3-triol?
The IUPAC name of 5-[3-(dimethylamino)propyl]benzene-1,2,3-triol (CID 170865399) is 5-[3-(dimethylamino)propyl]benzene-1,2,3-triol.
What is the SMILES notation for 5-[3-(dimethylamino)propyl]benzene-1,2,3-triol?
The canonical SMILES for 5-[3-(dimethylamino)propyl]benzene-1,2,3-triol is CN(C)CCCc1cc(O)c(O)c(O)c1.
What is the InChIKey of 5-[3-(dimethylamino)propyl]benzene-1,2,3-triol?
The InChIKey is OOZRHPHINPZDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-12(2)5-3-4-8-6-9(13)11(15)10(14)7-8/h6-7,13-15H,3-5H2,1-2H3.
What are the key properties of 5-[3-(dimethylamino)propyl]benzene-1,2,3-triol?
5-[3-(dimethylamino)propyl]benzene-1,2,3-triol has a molecular weight of 211.26 g/mol, XLogP of 1.30, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(dimethylamino)propyl]benzene-1,2,3-triol is sourced from PubChem (CID 170865399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).