N-[1,4-dioxan-2-yl-(4-methylphenyl)methyl]-4-methoxyaniline

C19H23NO3 — CID 162409373

IUPACN-[1,4-dioxan-2-yl-(4-methylphenyl)methyl]-4-methoxyaniline
SMILESCOc1ccc(NC(c2ccc(C)cc2)C2COCCO2)cc1
InChIInChI=1S/C19H23NO3/c1-14-3-5-15(6-4-14)19(18-13-22-11-12-23-18)20-16-7-9-17(21-2)10-8-16/h3-10,18-20H,11-13H2,1-2H3
InChIKeyWXQXOWNRFBXAPC-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.57
Rot. Bonds5

About N-[1,4-dioxan-2-yl-(4-methylphenyl)methyl]-4-methoxyaniline

N-[1,4-dioxan-2-yl-(4-methylphenyl)methyl]-4-methoxyaniline (PubChem CID 162409373) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is N-[1,4-dioxan-2-yl-(4-methylphenyl)methyl]-4-methoxyaniline.

Molecular Properties

Compound NameN-[1,4-dioxan-2-yl-(4-methylphenyl)methyl]-4-methoxyaniline
PubChem CID162409373
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC NameN-[1,4-dioxan-2-yl-(4-methylphenyl)methyl]-4-methoxyaniline
SMILESCOc1ccc(NC(c2ccc(C)cc2)C2COCCO2)cc1
InChIInChI=1S/C19H23NO3/c1-14-3-5-15(6-4-14)19(18-13-22-11-12-23-18)20-16-7-9-17(21-2)10-8-16/h3-10,18-20H,11-13H2,1-2H3
InChIKeyWXQXOWNRFBXAPC-UHFFFAOYSA-N
XLogP3.57
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[cyclopropyl-(4-methylphenyl)methyl]-4-methoxyaniline
CID 43765997
1-(1,4-dioxan-2-yl)-1-(4-methoxy-2-methylphenyl)-N-methylmethanamine
CID 62800106
1-(4-cyclopropyloxyphenyl)-1-(1,4-dioxan-2-yl)-N-methylmethanamine
CID 105051615
2-[chloro-(6-methoxynaphthalen-2-yl)methyl]-1,4-dioxane
CID 62805109
N-[1,4-dioxan-2-yl-(4-ethoxyphenyl)methyl]ethanamine
CID 62798503
2-[(S)-(4-methoxyanilino)-(4-methylphenyl)methyl]cyclohexan-1-one
CID 134926686
4-methoxy-N-[(R)-(4-methylphenyl)-[(2S)-3-oxo-1,3λ4-benzoxathiol-2-yl]methyl]aniline
CID 101208168
1-(1,4-dioxan-2-yl)-1-(4-methoxy-3-methylphenyl)-N-methylmethanamine
CID 62800276
1-(1,4-dioxan-2-yl)-1-(2-fluoro-4-methoxyphenyl)-N-methylmethanamine
CID 55119570
1-(4-methoxyphenyl)-N-methyl-1-morpholin-3-ylmethanamine
CID 116956524
2-[bis(4-methoxyphenyl)methyl]-1,3-dioxolane
CID 4868245
N-[cyclopropyl-(4-methoxyphenyl)methyl]-3,5-dimethylaniline
CID 43764004

Frequently Asked Questions

What is the IUPAC name of N-[1,4-dioxan-2-yl-(4-methylphenyl)methyl]-4-methoxyaniline?
The IUPAC name of N-[1,4-dioxan-2-yl-(4-methylphenyl)methyl]-4-methoxyaniline (CID 162409373) is N-[1,4-dioxan-2-yl-(4-methylphenyl)methyl]-4-methoxyaniline.
What is the SMILES notation for N-[1,4-dioxan-2-yl-(4-methylphenyl)methyl]-4-methoxyaniline?
The canonical SMILES for N-[1,4-dioxan-2-yl-(4-methylphenyl)methyl]-4-methoxyaniline is COc1ccc(NC(c2ccc(C)cc2)C2COCCO2)cc1.
What is the InChIKey of N-[1,4-dioxan-2-yl-(4-methylphenyl)methyl]-4-methoxyaniline?
The InChIKey is WXQXOWNRFBXAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3/c1-14-3-5-15(6-4-14)19(18-13-22-11-12-23-18)20-16-7-9-17(21-2)10-8-16/h3-10,18-20H,11-13H2,1-2H3.
What are the key properties of N-[1,4-dioxan-2-yl-(4-methylphenyl)methyl]-4-methoxyaniline?
N-[1,4-dioxan-2-yl-(4-methylphenyl)methyl]-4-methoxyaniline has a molecular weight of 313.40 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,4-dioxan-2-yl-(4-methylphenyl)methyl]-4-methoxyaniline is sourced from PubChem (CID 162409373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).