5-(1,3-dioxan-2-yl)-2-[(4-methylphenyl)methoxy]aniline

C18H21NO3 — CID 82057117

IUPAC5-(1,3-dioxan-2-yl)-2-[(4-methylphenyl)methoxy]aniline
SMILESCc1ccc(COc2ccc(C3OCCCO3)cc2N)cc1
InChIInChI=1S/C18H21NO3/c1-13-3-5-14(6-4-13)12-22-17-8-7-15(11-16(17)19)18-20-9-2-10-21-18/h3-8,11,18H,2,9-10,12,19H2,1H3
InChIKeyODSHEYRSHXXGCI-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.59
Rot. Bonds4

About 5-(1,3-dioxan-2-yl)-2-[(4-methylphenyl)methoxy]aniline

5-(1,3-dioxan-2-yl)-2-[(4-methylphenyl)methoxy]aniline (PubChem CID 82057117) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is 5-(1,3-dioxan-2-yl)-2-[(4-methylphenyl)methoxy]aniline.

Molecular Properties

Compound Name5-(1,3-dioxan-2-yl)-2-[(4-methylphenyl)methoxy]aniline
PubChem CID82057117
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name5-(1,3-dioxan-2-yl)-2-[(4-methylphenyl)methoxy]aniline
SMILESCc1ccc(COc2ccc(C3OCCCO3)cc2N)cc1
InChIInChI=1S/C18H21NO3/c1-13-3-5-14(6-4-13)12-22-17-8-7-15(11-16(17)19)18-20-9-2-10-21-18/h3-8,11,18H,2,9-10,12,19H2,1H3
InChIKeyODSHEYRSHXXGCI-UHFFFAOYSA-N
XLogP3.59
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-butoxy-5-(1,3-dioxan-2-yl)aniline
CID 82057123
5-chloro-2-[(4-methylphenyl)methoxy]aniline
CID 19624539
ethyl 3-amino-4-[(4-methylphenyl)methoxy]benzoate
CID 82057337
propyl 3-amino-4-[(4-methylphenyl)methoxy]benzoate
CID 82057351
3-amino-N-ethyl-4-[(4-methylphenyl)methoxy]benzamide
CID 82070214
2-[(4-methylphenyl)methoxy]-5-(4-methyl-1,3-thiazol-2-yl)aniline
CID 94758930
N-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 29187254
2-[4-[2-(4-methylphenoxy)ethoxy]phenyl]-1,3-dioxolane
CID 19989572
N-[[2-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(oxolan-2-yl)methanamine
CID 17054250
(Z)-3-[3-amino-4-[(4-methylphenyl)methoxy]phenyl]-N-methylprop-2-enamide
CID 82153069
5-[(2-amino-4-methylphenoxy)methyl]-2-fluorobenzonitrile
CID 107878012
2-[(4-ethylphenyl)methoxy]-5-fluoroaniline
CID 62368174

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dioxan-2-yl)-2-[(4-methylphenyl)methoxy]aniline?
The IUPAC name of 5-(1,3-dioxan-2-yl)-2-[(4-methylphenyl)methoxy]aniline (CID 82057117) is 5-(1,3-dioxan-2-yl)-2-[(4-methylphenyl)methoxy]aniline.
What is the SMILES notation for 5-(1,3-dioxan-2-yl)-2-[(4-methylphenyl)methoxy]aniline?
The canonical SMILES for 5-(1,3-dioxan-2-yl)-2-[(4-methylphenyl)methoxy]aniline is Cc1ccc(COc2ccc(C3OCCCO3)cc2N)cc1.
What is the InChIKey of 5-(1,3-dioxan-2-yl)-2-[(4-methylphenyl)methoxy]aniline?
The InChIKey is ODSHEYRSHXXGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c1-13-3-5-14(6-4-13)12-22-17-8-7-15(11-16(17)19)18-20-9-2-10-21-18/h3-8,11,18H,2,9-10,12,19H2,1H3.
What are the key properties of 5-(1,3-dioxan-2-yl)-2-[(4-methylphenyl)methoxy]aniline?
5-(1,3-dioxan-2-yl)-2-[(4-methylphenyl)methoxy]aniline has a molecular weight of 299.37 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dioxan-2-yl)-2-[(4-methylphenyl)methoxy]aniline is sourced from PubChem (CID 82057117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).