[4-[2-(3-aminophenyl)-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol

C23H30N2O4 — CID 3637178

IUPAC[4-[2-(3-aminophenyl)-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol
SMILESCC1C(CN2CCOCC2)OC(c2cccc(N)c2)OC1c1ccc(CO)cc1
InChIInChI=1S/C23H30N2O4/c1-16-21(14-25-9-11-27-12-10-25)28-23(19-3-2-4-20(24)13-19)29-22(16)18-7-5-17(15-26)6-8-18/h2-8,13,16,21-23,26H,9-12,14-15,24H2,1H3
InChIKeyZNBKNVQXCLGSBL-UHFFFAOYSA-N
MW398.50 g/mol
LogP2.88
Rot. Bonds5

About [4-[2-(3-aminophenyl)-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol

[4-[2-(3-aminophenyl)-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol (PubChem CID 3637178) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is [4-[2-(3-aminophenyl)-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol.

Molecular Properties

Compound Name[4-[2-(3-aminophenyl)-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol
PubChem CID3637178
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Name[4-[2-(3-aminophenyl)-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol
SMILESCC1C(CN2CCOCC2)OC(c2cccc(N)c2)OC1c1ccc(CO)cc1
InChIInChI=1S/C23H30N2O4/c1-16-21(14-25-9-11-27-12-10-25)28-23(19-3-2-4-20(24)13-19)29-22(16)18-7-5-17(15-26)6-8-18/h2-8,13,16,21-23,26H,9-12,14-15,24H2,1H3
InChIKeyZNBKNVQXCLGSBL-UHFFFAOYSA-N
XLogP2.88
TPSA77.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[(2R,4S,5S,6R)-2-(3-aminophenyl)-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol
CID 6687610
[4-[(2S,4R,5R,6S)-2-(3-aminophenyl)-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol
CID 6681868
[4-[2-(3-aminophenyl)-6-[(4-benzylpiperazin-1-yl)methyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol
CID 4147544
[4-[(2R,4S,5S,6R)-2-[3-[3-(aminomethyl)phenyl]phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol
CID 6687702
[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
[4-[(2S,4R,5R,6S)-2-(3-aminophenyl)-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-4-yl]phenyl]methanol
CID 6686462
[4-[2-(3-aminophenyl)-5-methyl-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-4-yl]phenyl]methanol
CID 5047415
1-ethyl-3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]urea
CID 3403791
prop-2-enyl N-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]carbamate
CID 6681869
[(2S)-1-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate
CID 6681872
ethyl 2-[[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate
CID 6681886
N-[[3-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide
CID 6681965

Frequently Asked Questions

What is the IUPAC name of [4-[2-(3-aminophenyl)-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol?
The IUPAC name of [4-[2-(3-aminophenyl)-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol (CID 3637178) is [4-[2-(3-aminophenyl)-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol.
What is the SMILES notation for [4-[2-(3-aminophenyl)-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol?
The canonical SMILES for [4-[2-(3-aminophenyl)-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol is CC1C(CN2CCOCC2)OC(c2cccc(N)c2)OC1c1ccc(CO)cc1.
What is the InChIKey of [4-[2-(3-aminophenyl)-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol?
The InChIKey is ZNBKNVQXCLGSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4/c1-16-21(14-25-9-11-27-12-10-25)28-23(19-3-2-4-20(24)13-19)29-22(16)18-7-5-17(15-26)6-8-18/h2-8,13,16,21-23,26H,9-12,14-15,24H2,1H3.
What are the key properties of [4-[2-(3-aminophenyl)-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol?
[4-[2-(3-aminophenyl)-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol has a molecular weight of 398.50 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3-aminophenyl)-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol is sourced from PubChem (CID 3637178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).