2-[[[(1S,2R)-2-[(2-hydroxyphenyl)methylamino]-1,2-diphenylethyl]amino]methyl]phenol

C28H28N2O2 — CID 139056542

IUPAC2-[[[(1S,2R)-2-[(2-hydroxyphenyl)methylamino]-1,2-diphenylethyl]amino]methyl]phenol
SMILESOc1ccccc1CN[C@H](c1ccccc1)[C@@H](NCc1ccccc1O)c1ccccc1
InChIInChI=1S/C28H28N2O2/c31-25-17-9-7-15-23(25)19-29-27(21-11-3-1-4-12-21)28(22-13-5-2-6-14-22)30-20-24-16-8-10-18-26(24)32/h1-18,27-32H,19-20H2/t27-,28+
InChIKeyXFHNUHMEFRANKU-HNRBIFIRSA-N
MW424.54 g/mol
LogP5.46
Rot. Bonds9

About 2-[[[(1S,2R)-2-[(2-hydroxyphenyl)methylamino]-1,2-diphenylethyl]amino]methyl]phenol

2-[[[(1S,2R)-2-[(2-hydroxyphenyl)methylamino]-1,2-diphenylethyl]amino]methyl]phenol (PubChem CID 139056542) has the molecular formula C28H28N2O2 and a molecular weight of 424.54 g/mol. Its IUPAC name is 2-[[[(1S,2R)-2-[(2-hydroxyphenyl)methylamino]-1,2-diphenylethyl]amino]methyl]phenol.

Molecular Properties

Compound Name2-[[[(1S,2R)-2-[(2-hydroxyphenyl)methylamino]-1,2-diphenylethyl]amino]methyl]phenol
PubChem CID139056542
Molecular FormulaC28H28N2O2
Molecular Weight424.54 g/mol
Exact Mass424.22
IUPAC Name2-[[[(1S,2R)-2-[(2-hydroxyphenyl)methylamino]-1,2-diphenylethyl]amino]methyl]phenol
SMILESOc1ccccc1CN[C@H](c1ccccc1)[C@@H](NCc1ccccc1O)c1ccccc1
InChIInChI=1S/C28H28N2O2/c31-25-17-9-7-15-23(25)19-29-27(21-11-3-1-4-12-21)28(22-13-5-2-6-14-22)30-20-24-16-8-10-18-26(24)32/h1-18,27-32H,19-20H2/t27-,28+
InChIKeyXFHNUHMEFRANKU-HNRBIFIRSA-N
XLogP5.46
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 55.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

N,N-bis[2-hydroxybenzyl]amine
CID 230856
2-{[(1-Phenylethyl)amino]methyl}phenol
CID 3669487
3-(2-Phenyl-2-(piperazin-1-yl)ethyl)phenol
CID 13904714
2-({[(2S)-1-cyclohexylpropan-2-yl]amino}methyl)phenol
CID 16037872
2,2'-(Ethane-1,2-diylbis(azanediylmethylene))diphenol
CID 199210
2-{[(2-Adamantanylethyl)amino]methyl}phenol
CID 2921482
2-[(4-Benzhydrylpiperazin-1-yl)methyl]phenol;oxalic acid
CID 23724273
(R)-2-(2-phenyl-2-(piperazin-1-yl)ethyl)phenol
CID 46890321
4-[(2S)-2-(dimethylamino)-3-{[(2S)-1-(4-hydroxyphenyl)-3-{methyl[(2S)-1-(methylamino)-3-phenylpropan-2-yl]amino}propan-2-yl](methyl)amino}propyl]phenol
CID 44415103
2-(((1-((3r,5r,7r)-Adamantan-1-yl)ethyl)amino)methyl)phenol hydrochloride
CID 2886270
2-({[2-(1-Adamantyl)-1-methylethyl]amino}methyl)phenol hydrochloride
CID 2964583
2-((((3r,5r,7r)-Adamantan-1-ylmethyl)amino)methyl)phenol hydrochloride
CID 16241953

Frequently Asked Questions

What is the IUPAC name of 2-[[[(1S,2R)-2-[(2-hydroxyphenyl)methylamino]-1,2-diphenylethyl]amino]methyl]phenol?
The IUPAC name of 2-[[[(1S,2R)-2-[(2-hydroxyphenyl)methylamino]-1,2-diphenylethyl]amino]methyl]phenol (CID 139056542) is 2-[[[(1S,2R)-2-[(2-hydroxyphenyl)methylamino]-1,2-diphenylethyl]amino]methyl]phenol.
What is the SMILES notation for 2-[[[(1S,2R)-2-[(2-hydroxyphenyl)methylamino]-1,2-diphenylethyl]amino]methyl]phenol?
The canonical SMILES for 2-[[[(1S,2R)-2-[(2-hydroxyphenyl)methylamino]-1,2-diphenylethyl]amino]methyl]phenol is Oc1ccccc1CN[C@H](c1ccccc1)[C@@H](NCc1ccccc1O)c1ccccc1.
What is the InChIKey of 2-[[[(1S,2R)-2-[(2-hydroxyphenyl)methylamino]-1,2-diphenylethyl]amino]methyl]phenol?
The InChIKey is XFHNUHMEFRANKU-HNRBIFIRSA-N. The full InChI is InChI=1S/C28H28N2O2/c31-25-17-9-7-15-23(25)19-29-27(21-11-3-1-4-12-21)28(22-13-5-2-6-14-22)30-20-24-16-8-10-18-26(24)32/h1-18,27-32H,19-20H2/t27-,28+.
What are the key properties of 2-[[[(1S,2R)-2-[(2-hydroxyphenyl)methylamino]-1,2-diphenylethyl]amino]methyl]phenol?
2-[[[(1S,2R)-2-[(2-hydroxyphenyl)methylamino]-1,2-diphenylethyl]amino]methyl]phenol has a molecular weight of 424.54 g/mol, XLogP of 5.46, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(1S,2R)-2-[(2-hydroxyphenyl)methylamino]-1,2-diphenylethyl]amino]methyl]phenol is sourced from PubChem (CID 139056542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).