N-[(2,2-diphenyl-1,3-dioxan-5-yl)methyl]-2-phenoxyethanamine

C25H27NO3 — CID 155552821

IUPACN-[(2,2-diphenyl-1,3-dioxan-5-yl)methyl]-2-phenoxyethanamine
SMILESc1ccc(OCCNCC2COC(c3ccccc3)(c3ccccc3)OC2)cc1
InChIInChI=1S/C25H27NO3/c1-4-10-22(11-5-1)25(23-12-6-2-7-13-23)28-19-21(20-29-25)18-26-16-17-27-24-14-8-3-9-15-24/h1-15,21,26H,16-20H2
InChIKeyOPPIZFGAWWSDDB-UHFFFAOYSA-N
MW389.50 g/mol
LogP4.22
Rot. Bonds8

About N-[(2,2-diphenyl-1,3-dioxan-5-yl)methyl]-2-phenoxyethanamine

N-[(2,2-diphenyl-1,3-dioxan-5-yl)methyl]-2-phenoxyethanamine (PubChem CID 155552821) has the molecular formula C25H27NO3 and a molecular weight of 389.50 g/mol. Its IUPAC name is N-[(2,2-diphenyl-1,3-dioxan-5-yl)methyl]-2-phenoxyethanamine.

Molecular Properties

Compound NameN-[(2,2-diphenyl-1,3-dioxan-5-yl)methyl]-2-phenoxyethanamine
PubChem CID155552821
Molecular FormulaC25H27NO3
Molecular Weight389.50 g/mol
Exact Mass389.20
IUPAC NameN-[(2,2-diphenyl-1,3-dioxan-5-yl)methyl]-2-phenoxyethanamine
SMILESc1ccc(OCCNCC2COC(c3ccccc3)(c3ccccc3)OC2)cc1
InChIInChI=1S/C25H27NO3/c1-4-10-22(11-5-1)25(23-12-6-2-7-13-23)28-19-21(20-29-25)18-26-16-17-27-24-14-8-3-9-15-24/h1-15,21,26H,16-20H2
InChIKeyOPPIZFGAWWSDDB-UHFFFAOYSA-N
XLogP4.22
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(cyclohex-3-en-1-ylmethyl)-2-phenoxyethanamine
CID 55021286
N-(cyclopropylmethyl)-2-(2-phenoxyethoxy)ethanamine
CID 55088293
2-(2,6-dimethoxyphenoxy)-N-[(2,2-diphenyl-1,3-dioxolan-4-yl)methyl]ethanamine
CID 11135150
N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-2-phenoxyethanamine
CID 10880840
N-(oxan-3-ylmethyl)-3-phenoxypropan-1-amine
CID 62935741
2-phenoxy-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]ethanamine
CID 79357947
N-[(3-chlorocyclobutyl)methyl]-3-phenoxypropan-1-amine
CID 66005855
2-phenoxy-N-[[(2S,4R)-2-phenyl-1,3-dioxolan-4-yl]methyl]ethanamine
CID 10979460
N-[(3-chlorocyclohexyl)methyl]-2-phenoxyethanamine
CID 114146369
oxalic acid;5-[(2-phenoxyethylamino)methyl]-2,2-diphenylcyclopentan-1-one
CID 56946574
2-phenoxy-N-[[(2R,6S)-6-phenyl-1,4-dioxan-2-yl]methyl]ethanamine
CID 25130878
oxalic acid;2-phenoxy-N-[[(2R,5R)-5-phenyl-1,4-dioxan-2-yl]methyl]ethanamine
CID 25133238

Frequently Asked Questions

What is the IUPAC name of N-[(2,2-diphenyl-1,3-dioxan-5-yl)methyl]-2-phenoxyethanamine?
The IUPAC name of N-[(2,2-diphenyl-1,3-dioxan-5-yl)methyl]-2-phenoxyethanamine (CID 155552821) is N-[(2,2-diphenyl-1,3-dioxan-5-yl)methyl]-2-phenoxyethanamine.
What is the SMILES notation for N-[(2,2-diphenyl-1,3-dioxan-5-yl)methyl]-2-phenoxyethanamine?
The canonical SMILES for N-[(2,2-diphenyl-1,3-dioxan-5-yl)methyl]-2-phenoxyethanamine is c1ccc(OCCNCC2COC(c3ccccc3)(c3ccccc3)OC2)cc1.
What is the InChIKey of N-[(2,2-diphenyl-1,3-dioxan-5-yl)methyl]-2-phenoxyethanamine?
The InChIKey is OPPIZFGAWWSDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO3/c1-4-10-22(11-5-1)25(23-12-6-2-7-13-23)28-19-21(20-29-25)18-26-16-17-27-24-14-8-3-9-15-24/h1-15,21,26H,16-20H2.
What are the key properties of N-[(2,2-diphenyl-1,3-dioxan-5-yl)methyl]-2-phenoxyethanamine?
N-[(2,2-diphenyl-1,3-dioxan-5-yl)methyl]-2-phenoxyethanamine has a molecular weight of 389.50 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,2-diphenyl-1,3-dioxan-5-yl)methyl]-2-phenoxyethanamine is sourced from PubChem (CID 155552821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).