4-[2-[3-[2-(2-phenylethylamino)ethoxy]propylamino]ethyl]benzene-1,2-diol

C21H30N2O3 — CID 19860198

IUPAC4-[2-[3-[2-(2-phenylethylamino)ethoxy]propylamino]ethyl]benzene-1,2-diol
SMILESOc1ccc(CCNCCCOCCNCCc2ccccc2)cc1O
InChIInChI=1S/C21H30N2O3/c24-20-8-7-19(17-21(20)25)10-13-22-11-4-15-26-16-14-23-12-9-18-5-2-1-3-6-18/h1-3,5-8,17,22-25H,4,9-16H2
InChIKeyFRNHKYIGVYPWLF-UHFFFAOYSA-N
MW358.48 g/mol
LogP2.47
Rot. Bonds13

About 4-[2-[3-[2-(2-phenylethylamino)ethoxy]propylamino]ethyl]benzene-1,2-diol

4-[2-[3-[2-(2-phenylethylamino)ethoxy]propylamino]ethyl]benzene-1,2-diol (PubChem CID 19860198) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is 4-[2-[3-[2-(2-phenylethylamino)ethoxy]propylamino]ethyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[2-[3-[2-(2-phenylethylamino)ethoxy]propylamino]ethyl]benzene-1,2-diol
PubChem CID19860198
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Name4-[2-[3-[2-(2-phenylethylamino)ethoxy]propylamino]ethyl]benzene-1,2-diol
SMILESOc1ccc(CCNCCCOCCNCCc2ccccc2)cc1O
InChIInChI=1S/C21H30N2O3/c24-20-8-7-19(17-21(20)25)10-13-22-11-4-15-26-16-14-23-12-9-18-5-2-1-3-6-18/h1-3,5-8,17,22-25H,4,9-16H2
InChIKeyFRNHKYIGVYPWLF-UHFFFAOYSA-N
XLogP2.47
TPSA73.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 52.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-phenylbutyl)benzene-1,2-diol
CID 15135539
4-(10-phenyldecyl)benzene-1,2-diol
CID 14057488
4-[2-[(3-hydroxy-3-phenylpropyl)amino]ethyl]benzene-1,2-diol
CID 23326154
N-[2-(3-phenylpropoxy)ethyl]-3-propan-2-yloxypropan-1-amine
CID 62585001
4-[2-[(3,4-dihydroxyphenyl)methylamino]ethyl]benzene-1,2-diol
CID 3027257
2-phenyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine
CID 60733353
3-(3-phenylpropoxy)-N-propylpropan-1-amine
CID 62485607
N-[2-[2-[2-[[4-[2-(3,4-dihydroxyphenyl)ethylamino]-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide
CID 23758354
N-[2-(2-methoxyethoxy)ethyl]-4-phenylbutan-1-amine
CID 114333296
N,N'-bis(2-phenylethyl)octane-1,8-diamine;dihydrobromide
CID 3029610
3-phenyl-N-(2-phenylethyl)propan-1-amine;hydrochloride
CID 54603294
N,N'-bis(2-phenylethyl)heptane-1,7-diamine;dihydrobromide
CID 3028511

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[2-(2-phenylethylamino)ethoxy]propylamino]ethyl]benzene-1,2-diol?
The IUPAC name of 4-[2-[3-[2-(2-phenylethylamino)ethoxy]propylamino]ethyl]benzene-1,2-diol (CID 19860198) is 4-[2-[3-[2-(2-phenylethylamino)ethoxy]propylamino]ethyl]benzene-1,2-diol.
What is the SMILES notation for 4-[2-[3-[2-(2-phenylethylamino)ethoxy]propylamino]ethyl]benzene-1,2-diol?
The canonical SMILES for 4-[2-[3-[2-(2-phenylethylamino)ethoxy]propylamino]ethyl]benzene-1,2-diol is Oc1ccc(CCNCCCOCCNCCc2ccccc2)cc1O.
What is the InChIKey of 4-[2-[3-[2-(2-phenylethylamino)ethoxy]propylamino]ethyl]benzene-1,2-diol?
The InChIKey is FRNHKYIGVYPWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3/c24-20-8-7-19(17-21(20)25)10-13-22-11-4-15-26-16-14-23-12-9-18-5-2-1-3-6-18/h1-3,5-8,17,22-25H,4,9-16H2.
What are the key properties of 4-[2-[3-[2-(2-phenylethylamino)ethoxy]propylamino]ethyl]benzene-1,2-diol?
4-[2-[3-[2-(2-phenylethylamino)ethoxy]propylamino]ethyl]benzene-1,2-diol has a molecular weight of 358.48 g/mol, XLogP of 2.47, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[2-(2-phenylethylamino)ethoxy]propylamino]ethyl]benzene-1,2-diol is sourced from PubChem (CID 19860198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).