2-(hydroxymethyl)-4-[1-hydroxy-2-[2-[4-(3-phenylanilino)phenyl]ethylamino]ethyl]phenol

C29H30N2O3 — CID 10310564

IUPAC2-(hydroxymethyl)-4-[1-hydroxy-2-[2-[4-(3-phenylanilino)phenyl]ethylamino]ethyl]phenol
SMILESOCc1cc(C(O)CNCCc2ccc(Nc3cccc(-c4ccccc4)c3)cc2)ccc1O
InChIInChI=1S/C29H30N2O3/c32-20-25-17-24(11-14-28(25)33)29(34)19-30-16-15-21-9-12-26(13-10-21)31-27-8-4-7-23(18-27)22-5-2-1-3-6-22/h1-14,17-18,29-34H,15-16,19-20H2
InChIKeyPKTWFFHSTPILMD-UHFFFAOYSA-N
MW454.57 g/mol
LogP5.16
Rot. Bonds10

About 2-(hydroxymethyl)-4-[1-hydroxy-2-[2-[4-(3-phenylanilino)phenyl]ethylamino]ethyl]phenol

2-(hydroxymethyl)-4-[1-hydroxy-2-[2-[4-(3-phenylanilino)phenyl]ethylamino]ethyl]phenol (PubChem CID 10310564) has the molecular formula C29H30N2O3 and a molecular weight of 454.57 g/mol. Its IUPAC name is 2-(hydroxymethyl)-4-[1-hydroxy-2-[2-[4-(3-phenylanilino)phenyl]ethylamino]ethyl]phenol.

Molecular Properties

Compound Name2-(hydroxymethyl)-4-[1-hydroxy-2-[2-[4-(3-phenylanilino)phenyl]ethylamino]ethyl]phenol
PubChem CID10310564
Molecular FormulaC29H30N2O3
Molecular Weight454.57 g/mol
Exact Mass454.23
IUPAC Name2-(hydroxymethyl)-4-[1-hydroxy-2-[2-[4-(3-phenylanilino)phenyl]ethylamino]ethyl]phenol
SMILESOCc1cc(C(O)CNCCc2ccc(Nc3cccc(-c4ccccc4)c3)cc2)ccc1O
InChIInChI=1S/C29H30N2O3/c32-20-25-17-24(11-14-28(25)33)29(34)19-30-16-15-21-9-12-26(13-10-21)31-27-8-4-7-23(18-27)22-5-2-1-3-6-22/h1-14,17-18,29-34H,15-16,19-20H2
InChIKeyPKTWFFHSTPILMD-UHFFFAOYSA-N
XLogP5.16
TPSA84.75 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 55.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-(hydroxymethyl)-4-[1-hydroxy-2-[2-[4-(3-phenylanilino)phenyl]ethylamino]ethyl]phenol with MolForge

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Related Compounds

Milveterol
CID 9892481
4-[1-Hydroxy-2-[2-[4-[(2-hydroxy-2-phenylethyl)amino]phenyl]ethylamino]ethyl]-2-(hydroxymethyl)phenol
CID 9932018
(R)-1-(9-(2-hydroxy-2-(4-hydroxy-3-(hydroxymethyl)phenyl)ethylamino)nonyl)piperidin-4-yl biphenyl-2-ylcarbamate
CID 10054373
4-[(1R)-1-hydroxy-2-[2-[4-(4-methoxy-3-phenylanilino)phenyl]ethylamino]ethyl]-2-(hydroxymethyl)phenol
CID 10128077
4-[(1R)-1-hydroxy-2-[2-[4-[[(2R)-2-hydroxy-2-phenylethyl]amino]phenyl]ethylamino]ethyl]-2-(hydroxymethyl)phenol
CID 10180590
4-[(1R)-1-hydroxy-2-[2-[4-[[(2S)-2-hydroxy-2-phenylethyl]amino]phenyl]ethylamino]ethyl]-2-(hydroxymethyl)phenol
CID 10202462
N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-(4-methoxy-3-phenylanilino)phenyl]ethylamino]ethyl]phenyl]formamide
CID 10217757
Mls002667152
CID 240953
Milveterol hydrochloride
CID 11225217
4-[1-Hydroxy-2-[[1-[4-[(2-hydroxy-2-phenylethyl)amino]phenyl]-2-methylpropan-2-yl]amino]ethyl]-2-(hydroxymethyl)phenol
CID 57403562
4-[1-Hydroxy-2-[2-[4-(4-methoxyanilino)phenyl]ethylamino]ethyl]-2-(hydroxymethyl)phenol
CID 10287658
4-[2-[2-[4-(4-Ethoxyanilino)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
CID 10310047

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-4-[1-hydroxy-2-[2-[4-(3-phenylanilino)phenyl]ethylamino]ethyl]phenol?
The IUPAC name of 2-(hydroxymethyl)-4-[1-hydroxy-2-[2-[4-(3-phenylanilino)phenyl]ethylamino]ethyl]phenol (CID 10310564) is 2-(hydroxymethyl)-4-[1-hydroxy-2-[2-[4-(3-phenylanilino)phenyl]ethylamino]ethyl]phenol.
What is the SMILES notation for 2-(hydroxymethyl)-4-[1-hydroxy-2-[2-[4-(3-phenylanilino)phenyl]ethylamino]ethyl]phenol?
The canonical SMILES for 2-(hydroxymethyl)-4-[1-hydroxy-2-[2-[4-(3-phenylanilino)phenyl]ethylamino]ethyl]phenol is OCc1cc(C(O)CNCCc2ccc(Nc3cccc(-c4ccccc4)c3)cc2)ccc1O.
What is the InChIKey of 2-(hydroxymethyl)-4-[1-hydroxy-2-[2-[4-(3-phenylanilino)phenyl]ethylamino]ethyl]phenol?
The InChIKey is PKTWFFHSTPILMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O3/c32-20-25-17-24(11-14-28(25)33)29(34)19-30-16-15-21-9-12-26(13-10-21)31-27-8-4-7-23(18-27)22-5-2-1-3-6-22/h1-14,17-18,29-34H,15-16,19-20H2.
What are the key properties of 2-(hydroxymethyl)-4-[1-hydroxy-2-[2-[4-(3-phenylanilino)phenyl]ethylamino]ethyl]phenol?
2-(hydroxymethyl)-4-[1-hydroxy-2-[2-[4-(3-phenylanilino)phenyl]ethylamino]ethyl]phenol has a molecular weight of 454.57 g/mol, XLogP of 5.16, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-4-[1-hydroxy-2-[2-[4-(3-phenylanilino)phenyl]ethylamino]ethyl]phenol is sourced from PubChem (CID 10310564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).