[4-[2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[[benzyl(methyl)amino]methyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol

C34H38N2O3 — CID 4548954

IUPAC[4-[2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[[benzyl(methyl)amino]methyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol
SMILESCC1C(CN(C)Cc2ccccc2)OC(c2cccc(-c3cccc(CN)c3)c2)OC1c1ccc(CO)cc1
InChIInChI=1S/C34H38N2O3/c1-24-32(22-36(2)21-25-8-4-3-5-9-25)38-34(39-33(24)28-16-14-26(23-37)15-17-28)31-13-7-12-30(19-31)29-11-6-10-27(18-29)20-35/h3-19,24,32-34,37H,20-23,35H2,1-2H3
InChIKeyDPRLYELBQUXENR-UHFFFAOYSA-N
MW522.69 g/mol
LogP6.23
Rot. Bonds9

About [4-[2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[[benzyl(methyl)amino]methyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol

[4-[2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[[benzyl(methyl)amino]methyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol (PubChem CID 4548954) has the molecular formula C34H38N2O3 and a molecular weight of 522.69 g/mol. Its IUPAC name is [4-[2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[[benzyl(methyl)amino]methyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol.

Molecular Properties

Compound Name[4-[2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[[benzyl(methyl)amino]methyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol
PubChem CID4548954
Molecular FormulaC34H38N2O3
Molecular Weight522.69 g/mol
Exact Mass522.29
IUPAC Name[4-[2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[[benzyl(methyl)amino]methyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol
SMILESCC1C(CN(C)Cc2ccccc2)OC(c2cccc(-c3cccc(CN)c3)c2)OC1c1ccc(CO)cc1
InChIInChI=1S/C34H38N2O3/c1-24-32(22-36(2)21-25-8-4-3-5-9-25)38-34(39-33(24)28-16-14-26(23-37)15-17-28)31-13-7-12-30(19-31)29-11-6-10-27(18-29)20-35/h3-19,24,32-34,37H,20-23,35H2,1-2H3
InChIKeyDPRLYELBQUXENR-UHFFFAOYSA-N
XLogP6.23
TPSA67.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.69
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [4-[2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[[benzyl(methyl)amino]methyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol with MolForge

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Related Compounds

[4-[(2S,4R,5R,6S)-2-[3-[3-(aminomethyl)phenyl]phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol
CID 6681615
prop-2-enyl N-[[3-[3-[(2S,4S,5R,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate
CID 6683453
[4-[(2R,4S,5S,6R)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-[[benzyl(methyl)amino]methyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol
CID 6689173
N-[[3-[4-[4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
CID 4081666
methyl (2S)-2-[[3-[3-[(2S,4S,5R,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
CID 6683471
N-[[3-[4-[(2S,4S,5R,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
CID 6683409
[4-[2-[4-[3-(aminomethyl)phenyl]phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol
CID 4178996
[4-[(2R,4S,5S,6R)-2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[(4-benzylpiperazin-1-yl)methyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol
CID 6691495
prop-2-enyl N-[[3-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate
CID 5141845
1-[[3-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-ethylurea
CID 4093106
[4-[(2S,4R,5R,6S)-2-[3-[3-(aminomethyl)phenyl]phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-4-yl]phenyl]methanol
CID 6682650
[4-[(2S,4R,5R,6S)-2-[3-[3-(aminomethyl)phenyl]phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol
CID 6681960

Frequently Asked Questions

What is the IUPAC name of [4-[2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[[benzyl(methyl)amino]methyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol?
The IUPAC name of [4-[2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[[benzyl(methyl)amino]methyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol (CID 4548954) is [4-[2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[[benzyl(methyl)amino]methyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol.
What is the SMILES notation for [4-[2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[[benzyl(methyl)amino]methyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol?
The canonical SMILES for [4-[2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[[benzyl(methyl)amino]methyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol is CC1C(CN(C)Cc2ccccc2)OC(c2cccc(-c3cccc(CN)c3)c2)OC1c1ccc(CO)cc1.
What is the InChIKey of [4-[2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[[benzyl(methyl)amino]methyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol?
The InChIKey is DPRLYELBQUXENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N2O3/c1-24-32(22-36(2)21-25-8-4-3-5-9-25)38-34(39-33(24)28-16-14-26(23-37)15-17-28)31-13-7-12-30(19-31)29-11-6-10-27(18-29)20-35/h3-19,24,32-34,37H,20-23,35H2,1-2H3.
What are the key properties of [4-[2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[[benzyl(methyl)amino]methyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol?
[4-[2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[[benzyl(methyl)amino]methyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol has a molecular weight of 522.69 g/mol, XLogP of 6.23, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[[benzyl(methyl)amino]methyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol is sourced from PubChem (CID 4548954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).