3-(3,4-dimethoxyphenyl)-4-phenylmethoxyaniline

C21H21NO3 — CID 169408827

IUPAC3-(3,4-dimethoxyphenyl)-4-phenylmethoxyaniline
SMILESCOc1ccc(-c2cc(N)ccc2OCc2ccccc2)cc1OC
InChIInChI=1S/C21H21NO3/c1-23-20-10-8-16(12-21(20)24-2)18-13-17(22)9-11-19(18)25-14-15-6-4-3-5-7-15/h3-13H,14,22H2,1-2H3
InChIKeyRIKJWKJGRKGPBF-UHFFFAOYSA-N
MW335.40 g/mol
LogP4.53
Rot. Bonds6

About 3-(3,4-dimethoxyphenyl)-4-phenylmethoxyaniline

3-(3,4-dimethoxyphenyl)-4-phenylmethoxyaniline (PubChem CID 169408827) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-4-phenylmethoxyaniline.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-4-phenylmethoxyaniline
PubChem CID169408827
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name3-(3,4-dimethoxyphenyl)-4-phenylmethoxyaniline
SMILESCOc1ccc(-c2cc(N)ccc2OCc2ccccc2)cc1OC
InChIInChI=1S/C21H21NO3/c1-23-20-10-8-16(12-21(20)24-2)18-13-17(22)9-11-19(18)25-14-15-6-4-3-5-7-15/h3-13H,14,22H2,1-2H3
InChIKeyRIKJWKJGRKGPBF-UHFFFAOYSA-N
XLogP4.53
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 54.53
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

3-methoxy-4-phenylmethoxyaniline
CID 27226
ethanamine;2-phenylmethoxybicyclo[3.1.0]hexa-1,3,5-triene
CID 174428998
methanol;2-phenylmethoxybicyclo[3.1.0]hexa-1,3,5-triene
CID 174530188
3-(3-methylsulfonylphenyl)-4-phenylmethoxyaniline
CID 169408826
4-[4-(3-amino-4-phenylmethoxyphenyl)-2,5-dimethoxyphenyl]phenol
CID 23538933
6-(2-phenylmethoxyphenyl)naphthalen-2-amine
CID 172868680
3-(2-fluoro-5-methoxyphenyl)-4-phenylmethoxyaniline
CID 169408820
3-(3,4-dimethoxyphenyl)-4-methylaniline
CID 39232128
5-(3-methoxy-4-phenylmethoxyphenyl)-2H-tetrazole
CID 863210
1-methoxy-4-nitro-2-phenylmethoxybenzene;4-methoxy-3-phenylmethoxyaniline
CID 159845208
3-(3-methoxy-4-phenylmethoxyphenyl)-1,2-oxazol-5-amine
CID 3696985
(4-methoxy-3-phenylmethoxyphenyl)methanamine
CID 12649335

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-4-phenylmethoxyaniline?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-4-phenylmethoxyaniline (CID 169408827) is 3-(3,4-dimethoxyphenyl)-4-phenylmethoxyaniline.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-4-phenylmethoxyaniline?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-4-phenylmethoxyaniline is COc1ccc(-c2cc(N)ccc2OCc2ccccc2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-4-phenylmethoxyaniline?
The InChIKey is RIKJWKJGRKGPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3/c1-23-20-10-8-16(12-21(20)24-2)18-13-17(22)9-11-19(18)25-14-15-6-4-3-5-7-15/h3-13H,14,22H2,1-2H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-4-phenylmethoxyaniline?
3-(3,4-dimethoxyphenyl)-4-phenylmethoxyaniline has a molecular weight of 335.40 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-4-phenylmethoxyaniline is sourced from PubChem (CID 169408827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).