[4-[2-(3-aminophenyl)-6-[[benzyl(methyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol

C26H30N2O3 — CID 3571746

IUPAC[4-[2-(3-aminophenyl)-6-[[benzyl(methyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol
SMILESCN(Cc1ccccc1)CC1CC(c2ccc(CO)cc2)OC(c2cccc(N)c2)O1
InChIInChI=1S/C26H30N2O3/c1-28(16-19-6-3-2-4-7-19)17-24-15-25(21-12-10-20(18-29)11-13-21)31-26(30-24)22-8-5-9-23(27)14-22/h2-14,24-26,29H,15-18,27H2,1H3
InChIKeyAZOLEJFZCLVFPD-UHFFFAOYSA-N
MW418.54 g/mol
LogP4.44
Rot. Bonds7

About [4-[2-(3-aminophenyl)-6-[[benzyl(methyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol

[4-[2-(3-aminophenyl)-6-[[benzyl(methyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol (PubChem CID 3571746) has the molecular formula C26H30N2O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is [4-[2-(3-aminophenyl)-6-[[benzyl(methyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol.

Molecular Properties

Compound Name[4-[2-(3-aminophenyl)-6-[[benzyl(methyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol
PubChem CID3571746
Molecular FormulaC26H30N2O3
Molecular Weight418.54 g/mol
Exact Mass418.23
IUPAC Name[4-[2-(3-aminophenyl)-6-[[benzyl(methyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol
SMILESCN(Cc1ccccc1)CC1CC(c2ccc(CO)cc2)OC(c2cccc(N)c2)O1
InChIInChI=1S/C26H30N2O3/c1-28(16-19-6-3-2-4-7-19)17-24-15-25(21-12-10-20(18-29)11-13-21)31-26(30-24)22-8-5-9-23(27)14-22/h2-14,24-26,29H,15-18,27H2,1H3
InChIKeyAZOLEJFZCLVFPD-UHFFFAOYSA-N
XLogP4.44
TPSA67.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(2S,4S,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]acetamide
CID 6694784
N-[3-[4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]acetamide
CID 5092884
4-[3-[(2R,4R,6S)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid
CID 6700278
1-benzyl-3-[[4-[(2R,4R,6S)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]urea
CID 6700309
1-benzyl-3-[[4-[(2S,4S,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]urea
CID 6694815
3-[(1S)-2-[[(2S,4S,6R)-2-(3-aminophenyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl-methylamino]-1-hydroxyethyl]phenol
CID 6697411
2-[4-[(2R,4R,6S)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione
CID 6707603
prop-2-enyl N-[[3-[3-[4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate
CID 5147403
N-[[3-[4-[(2S,4S,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
CID 6694827
N-[[3-[4-[(2R,4R,6S)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
CID 6700321
1-[[4-[4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-ethylurea
CID 4179530
prop-2-enyl N-[[4-[(2R,4R,6S)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]carbamate
CID 6700289

Frequently Asked Questions

What is the IUPAC name of [4-[2-(3-aminophenyl)-6-[[benzyl(methyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol?
The IUPAC name of [4-[2-(3-aminophenyl)-6-[[benzyl(methyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol (CID 3571746) is [4-[2-(3-aminophenyl)-6-[[benzyl(methyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol.
What is the SMILES notation for [4-[2-(3-aminophenyl)-6-[[benzyl(methyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol?
The canonical SMILES for [4-[2-(3-aminophenyl)-6-[[benzyl(methyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol is CN(Cc1ccccc1)CC1CC(c2ccc(CO)cc2)OC(c2cccc(N)c2)O1.
What is the InChIKey of [4-[2-(3-aminophenyl)-6-[[benzyl(methyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol?
The InChIKey is AZOLEJFZCLVFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O3/c1-28(16-19-6-3-2-4-7-19)17-24-15-25(21-12-10-20(18-29)11-13-21)31-26(30-24)22-8-5-9-23(27)14-22/h2-14,24-26,29H,15-18,27H2,1H3.
What are the key properties of [4-[2-(3-aminophenyl)-6-[[benzyl(methyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol?
[4-[2-(3-aminophenyl)-6-[[benzyl(methyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol has a molecular weight of 418.54 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3-aminophenyl)-6-[[benzyl(methyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol is sourced from PubChem (CID 3571746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).