4-[(3,5-dimethoxyphenoxy)methyl]aniline

C15H17NO3 — CID 43589819

IUPAC4-[(3,5-dimethoxyphenoxy)methyl]aniline
SMILESCOc1cc(OC)cc(OCc2ccc(N)cc2)c1
InChIInChI=1S/C15H17NO3/c1-17-13-7-14(18-2)9-15(8-13)19-10-11-3-5-12(16)6-4-11/h3-9H,10,16H2,1-2H3
InChIKeyNSLGSNQWDPNMBN-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.87
Rot. Bonds5

About 4-[(3,5-dimethoxyphenoxy)methyl]aniline

4-[(3,5-dimethoxyphenoxy)methyl]aniline (PubChem CID 43589819) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 4-[(3,5-dimethoxyphenoxy)methyl]aniline.

Molecular Properties

Compound Name4-[(3,5-dimethoxyphenoxy)methyl]aniline
PubChem CID43589819
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name4-[(3,5-dimethoxyphenoxy)methyl]aniline
SMILESCOc1cc(OC)cc(OCc2ccc(N)cc2)c1
InChIInChI=1S/C15H17NO3/c1-17-13-7-14(18-2)9-15(8-13)19-10-11-3-5-12(16)6-4-11/h3-9H,10,16H2,1-2H3
InChIKeyNSLGSNQWDPNMBN-UHFFFAOYSA-N
XLogP2.87
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-methoxy-5-phenylmethoxyaniline
CID 12658785
1-[(4-iodophenyl)methoxy]-3,5-dimethoxybenzene
CID 65490326
4-[(4-chloro-3,5-dimethylphenoxy)methyl]aniline
CID 22688136
4-[(3,5-dimethoxyphenoxy)methyl]benzonitrile
CID 7707174
4-[(4-methoxyphenyl)methoxy]-2,6-dimethylaniline
CID 170076319
(3-methoxy-5-phenylmethoxyphenyl)methanamine
CID 103565951
4-[(3,5-dimethoxyphenoxy)methyl]benzoic acid
CID 43238029
4-[[3-[(4-carbamimidoylphenyl)methoxy]-5-methoxyphenoxy]methyl]benzenecarboximidamide
CID 156508325
3-[(3-bromophenyl)methoxy]-5-methoxyaniline
CID 82828787
2-[4-[(3,5-dimethoxyphenyl)methoxy]phenyl]ethanamine;hydrochloride
CID 11666965
1,3-dimethoxy-5-[(4-nitrophenyl)methoxy]benzene
CID 7707175
4-(phenoxymethyl)aniline
CID 12712561

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethoxyphenoxy)methyl]aniline?
The IUPAC name of 4-[(3,5-dimethoxyphenoxy)methyl]aniline (CID 43589819) is 4-[(3,5-dimethoxyphenoxy)methyl]aniline.
What is the SMILES notation for 4-[(3,5-dimethoxyphenoxy)methyl]aniline?
The canonical SMILES for 4-[(3,5-dimethoxyphenoxy)methyl]aniline is COc1cc(OC)cc(OCc2ccc(N)cc2)c1.
What is the InChIKey of 4-[(3,5-dimethoxyphenoxy)methyl]aniline?
The InChIKey is NSLGSNQWDPNMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-17-13-7-14(18-2)9-15(8-13)19-10-11-3-5-12(16)6-4-11/h3-9H,10,16H2,1-2H3.
What are the key properties of 4-[(3,5-dimethoxyphenoxy)methyl]aniline?
4-[(3,5-dimethoxyphenoxy)methyl]aniline has a molecular weight of 259.31 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethoxyphenoxy)methyl]aniline is sourced from PubChem (CID 43589819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).