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

C29H36N2O3 — CID 4217007

IUPAC[4-[2-[4-(aminomethyl)phenyl]-5-methyl-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol
SMILESCC1C(CN(C)C(C)c2ccccc2)OC(c2ccc(CN)cc2)OC1c1ccc(CO)cc1
InChIInChI=1S/C29H36N2O3/c1-20-27(18-31(3)21(2)24-7-5-4-6-8-24)33-29(26-15-9-22(17-30)10-16-26)34-28(20)25-13-11-23(19-32)12-14-25/h4-16,20-21,27-29,32H,17-19,30H2,1-3H3
InChIKeyDOWLMZSUEHVMLD-UHFFFAOYSA-N
MW460.62 g/mol
LogP5.12
Rot. Bonds8

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

[4-[2-[4-(aminomethyl)phenyl]-5-methyl-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol (PubChem CID 4217007) has the molecular formula C29H36N2O3 and a molecular weight of 460.62 g/mol. Its IUPAC name is [4-[2-[4-(aminomethyl)phenyl]-5-methyl-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol.

Molecular Properties

Compound Name[4-[2-[4-(aminomethyl)phenyl]-5-methyl-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol
PubChem CID4217007
Molecular FormulaC29H36N2O3
Molecular Weight460.62 g/mol
Exact Mass460.27
IUPAC Name[4-[2-[4-(aminomethyl)phenyl]-5-methyl-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol
SMILESCC1C(CN(C)C(C)c2ccccc2)OC(c2ccc(CN)cc2)OC1c1ccc(CO)cc1
InChIInChI=1S/C29H36N2O3/c1-20-27(18-31(3)21(2)24-7-5-4-6-8-24)33-29(26-15-9-22(17-30)10-16-26)34-28(20)25-13-11-23(19-32)12-14-25/h4-16,20-21,27-29,32H,17-19,30H2,1-3H3
InChIKeyDOWLMZSUEHVMLD-UHFFFAOYSA-N
XLogP5.12
TPSA67.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.62
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[(2R,4S,5S,6R)-2-[4-(aminomethyl)phenyl]-5-methyl-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol
CID 6689587
N-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzamide
CID 6683846
N-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]benzamide
CID 6704448
2,2,2-trichloro-N-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]acetamide
CID 4156204
N-[[3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
CID 6689621
N-[[2-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
CID 6689644
2,2,2-trichloro-N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]acetamide
CID 6689566
methyl (2S)-2-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
CID 6689606
1-ethyl-3-[[2-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 6689650
5-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
CID 5177457
1-ethyl-3-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 3609118
methyl (2S)-2-[[3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
CID 6689629

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-(aminomethyl)phenyl]-5-methyl-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol?
The IUPAC name of [4-[2-[4-(aminomethyl)phenyl]-5-methyl-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol (CID 4217007) is [4-[2-[4-(aminomethyl)phenyl]-5-methyl-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol.
What is the SMILES notation for [4-[2-[4-(aminomethyl)phenyl]-5-methyl-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol?
The canonical SMILES for [4-[2-[4-(aminomethyl)phenyl]-5-methyl-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol is CC1C(CN(C)C(C)c2ccccc2)OC(c2ccc(CN)cc2)OC1c1ccc(CO)cc1.
What is the InChIKey of [4-[2-[4-(aminomethyl)phenyl]-5-methyl-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol?
The InChIKey is DOWLMZSUEHVMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O3/c1-20-27(18-31(3)21(2)24-7-5-4-6-8-24)33-29(26-15-9-22(17-30)10-16-26)34-28(20)25-13-11-23(19-32)12-14-25/h4-16,20-21,27-29,32H,17-19,30H2,1-3H3.
What are the key properties of [4-[2-[4-(aminomethyl)phenyl]-5-methyl-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol?
[4-[2-[4-(aminomethyl)phenyl]-5-methyl-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol has a molecular weight of 460.62 g/mol, XLogP of 5.12, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-(aminomethyl)phenyl]-5-methyl-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol is sourced from PubChem (CID 4217007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).