4-[2-[2-(2,2-diphenylethylamino)ethylamino]-1-hydroxypropyl]benzene-1,2-diol

C25H30N2O3 — CID 10454019

IUPAC4-[2-[2-(2,2-diphenylethylamino)ethylamino]-1-hydroxypropyl]benzene-1,2-diol
SMILESCC(NCCNCC(c1ccccc1)c1ccccc1)C(O)c1ccc(O)c(O)c1
InChIInChI=1S/C25H30N2O3/c1-18(25(30)21-12-13-23(28)24(29)16-21)27-15-14-26-17-22(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-13,16,18,22,25-30H,14-15,17H2,1H3
InChIKeyYLTPZRWOPOXAIL-UHFFFAOYSA-N
MW406.53 g/mol
LogP3.53
Rot. Bonds10

About 4-[2-[2-(2,2-diphenylethylamino)ethylamino]-1-hydroxypropyl]benzene-1,2-diol

4-[2-[2-(2,2-diphenylethylamino)ethylamino]-1-hydroxypropyl]benzene-1,2-diol (PubChem CID 10454019) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is 4-[2-[2-(2,2-diphenylethylamino)ethylamino]-1-hydroxypropyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[2-[2-(2,2-diphenylethylamino)ethylamino]-1-hydroxypropyl]benzene-1,2-diol
PubChem CID10454019
Molecular FormulaC25H30N2O3
Molecular Weight406.53 g/mol
Exact Mass406.23
IUPAC Name4-[2-[2-(2,2-diphenylethylamino)ethylamino]-1-hydroxypropyl]benzene-1,2-diol
SMILESCC(NCCNCC(c1ccccc1)c1ccccc1)C(O)c1ccc(O)c(O)c1
InChIInChI=1S/C25H30N2O3/c1-18(25(30)21-12-13-23(28)24(29)16-21)27-15-14-26-17-22(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-13,16,18,22,25-30H,14-15,17H2,1H3
InChIKeyYLTPZRWOPOXAIL-UHFFFAOYSA-N
XLogP3.53
TPSA84.75 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.53
H-Bond Donors ≤ 55
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-[2-(ethylamino)-1-hydroxypropyl]benzene-1,2-diol;hydrobromide
CID 169439116
4-[(1S,2R)-1-hydroxy-2-(2-pyrrolidin-1-ylethylamino)propyl]benzene-1,2-diol
CID 92573647
4-[(1R,2S)-1-hydroxy-2-(methylamino)propyl]benzene-1,2-diol
CID 11106302
(1S,2R)-1-phenyl-2-(propylamino)propan-1-ol
CID 14697423
5-[1-hydroxy-2-(4-phenylbutan-2-ylamino)propyl]-2-methylphenol
CID 110186079
1-phenyl-2-(2-phenylethylamino)propan-1-ol
CID 14813307
4-[1-hydroxy-2-(3-hydroxypropylamino)propyl]-2-methylphenol
CID 110183946
3-[(1-hydroxy-1-phenylpropan-2-yl)amino]propanoic acid
CID 4299373
(1R,2S)-2-(aminomethylamino)-1-phenylpropan-1-ol
CID 142004415
4-[(1R)-2-[6-[[(2S)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]hexylamino]-1-hydroxyethyl]benzene-1,2-diol
CID 24993924
4-[(1R)-2-[[(2R)-1,1-dichloropropan-2-yl]amino]-1-hydroxyethyl]benzene-1,2-diol
CID 124561880
2-[3,3-di(thiophen-3-yl)propylamino]-1-phenylpropan-1-ol
CID 110178083

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(2,2-diphenylethylamino)ethylamino]-1-hydroxypropyl]benzene-1,2-diol?
The IUPAC name of 4-[2-[2-(2,2-diphenylethylamino)ethylamino]-1-hydroxypropyl]benzene-1,2-diol (CID 10454019) is 4-[2-[2-(2,2-diphenylethylamino)ethylamino]-1-hydroxypropyl]benzene-1,2-diol.
What is the SMILES notation for 4-[2-[2-(2,2-diphenylethylamino)ethylamino]-1-hydroxypropyl]benzene-1,2-diol?
The canonical SMILES for 4-[2-[2-(2,2-diphenylethylamino)ethylamino]-1-hydroxypropyl]benzene-1,2-diol is CC(NCCNCC(c1ccccc1)c1ccccc1)C(O)c1ccc(O)c(O)c1.
What is the InChIKey of 4-[2-[2-(2,2-diphenylethylamino)ethylamino]-1-hydroxypropyl]benzene-1,2-diol?
The InChIKey is YLTPZRWOPOXAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3/c1-18(25(30)21-12-13-23(28)24(29)16-21)27-15-14-26-17-22(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-13,16,18,22,25-30H,14-15,17H2,1H3.
What are the key properties of 4-[2-[2-(2,2-diphenylethylamino)ethylamino]-1-hydroxypropyl]benzene-1,2-diol?
4-[2-[2-(2,2-diphenylethylamino)ethylamino]-1-hydroxypropyl]benzene-1,2-diol has a molecular weight of 406.53 g/mol, XLogP of 3.53, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(2,2-diphenylethylamino)ethylamino]-1-hydroxypropyl]benzene-1,2-diol is sourced from PubChem (CID 10454019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).