4-[2-[[bis(2-hydroxyethyl)amino]-methylamino]ethyl]benzene-1,2-diol

C13H22N2O4 — CID 173195865

IUPAC4-[2-[[bis(2-hydroxyethyl)amino]-methylamino]ethyl]benzene-1,2-diol
SMILESCN(CCc1ccc(O)c(O)c1)N(CCO)CCO
InChIInChI=1S/C13H22N2O4/c1-14(15(6-8-16)7-9-17)5-4-11-2-3-12(18)13(19)10-11/h2-3,10,16-19H,4-9H2,1H3
InChIKeyDSIUNCNFKCRYNS-UHFFFAOYSA-N
MW270.33 g/mol
LogP-0.23
Rot. Bonds8

About 4-[2-[[bis(2-hydroxyethyl)amino]-methylamino]ethyl]benzene-1,2-diol

4-[2-[[bis(2-hydroxyethyl)amino]-methylamino]ethyl]benzene-1,2-diol (PubChem CID 173195865) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is 4-[2-[[bis(2-hydroxyethyl)amino]-methylamino]ethyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[2-[[bis(2-hydroxyethyl)amino]-methylamino]ethyl]benzene-1,2-diol
PubChem CID173195865
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Name4-[2-[[bis(2-hydroxyethyl)amino]-methylamino]ethyl]benzene-1,2-diol
SMILESCN(CCc1ccc(O)c(O)c1)N(CCO)CCO
InChIInChI=1S/C13H22N2O4/c1-14(15(6-8-16)7-9-17)5-4-11-2-3-12(18)13(19)10-11/h2-3,10,16-19H,4-9H2,1H3
InChIKeyDSIUNCNFKCRYNS-UHFFFAOYSA-N
XLogP-0.23
TPSA87.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 5-0.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(dimethylamino)ethyl]benzene-1,2-diol;hydrobromide
CID 71442477
4-[2-[(3-hydroxypropylamino)-methylamino]ethyl]benzene-1,2-diol
CID 173195863
4-[2-(dimethylamino)ethyl]-2-(2-hydroxyethyl)phenol
CID 117299095
4-[2-[ethyl(propyl)amino]ethyl]benzene-1,2-diol;hydrochloride
CID 90672365
4-[2-[4-(4-hydroxyphenyl)butan-2-yl-methylamino]ethyl]benzene-1,2-diol
CID 143733640
[acetyloxy-[2-(3,4-dihydroxyphenyl)ethyl]amino] acetate
CID 20530619
4-[2-(dimethylamino)ethyl]-2-(3-hydroxypropyl)phenol
CID 117320433
azane;4-propylbenzene-1,2-diol;hydrobromide
CID 18923739
4-[2-[butyl(ethyl)amino]ethyl]benzene-1,2-diol;hydrochloride
CID 90672367
4-[2-[pentyl(propyl)amino]ethyl]benzene-1,2-diol;hydrochloride
CID 90672369
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N,N-bis(2-hydroxyethyl)propanamide
CID 61164954
4-(2-aminoethyl)benzene-1,2-diol;2-hydroxyethyl(trimethyl)azanium
CID 174847471

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[bis(2-hydroxyethyl)amino]-methylamino]ethyl]benzene-1,2-diol?
The IUPAC name of 4-[2-[[bis(2-hydroxyethyl)amino]-methylamino]ethyl]benzene-1,2-diol (CID 173195865) is 4-[2-[[bis(2-hydroxyethyl)amino]-methylamino]ethyl]benzene-1,2-diol.
What is the SMILES notation for 4-[2-[[bis(2-hydroxyethyl)amino]-methylamino]ethyl]benzene-1,2-diol?
The canonical SMILES for 4-[2-[[bis(2-hydroxyethyl)amino]-methylamino]ethyl]benzene-1,2-diol is CN(CCc1ccc(O)c(O)c1)N(CCO)CCO.
What is the InChIKey of 4-[2-[[bis(2-hydroxyethyl)amino]-methylamino]ethyl]benzene-1,2-diol?
The InChIKey is DSIUNCNFKCRYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-14(15(6-8-16)7-9-17)5-4-11-2-3-12(18)13(19)10-11/h2-3,10,16-19H,4-9H2,1H3.
What are the key properties of 4-[2-[[bis(2-hydroxyethyl)amino]-methylamino]ethyl]benzene-1,2-diol?
4-[2-[[bis(2-hydroxyethyl)amino]-methylamino]ethyl]benzene-1,2-diol has a molecular weight of 270.33 g/mol, XLogP of -0.23, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[bis(2-hydroxyethyl)amino]-methylamino]ethyl]benzene-1,2-diol is sourced from PubChem (CID 173195865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).