4-methoxy-N-methyl-N-[(2S)-2-methyl-1-phenylmethoxybut-3-en-2-yl]aniline

C20H25NO2 — CID 134945985

IUPAC4-methoxy-N-methyl-N-[(2S)-2-methyl-1-phenylmethoxybut-3-en-2-yl]aniline
SMILESC=C[C@@](C)(COCc1ccccc1)N(C)c1ccc(OC)cc1
InChIInChI=1S/C20H25NO2/c1-5-20(2,16-23-15-17-9-7-6-8-10-17)21(3)18-11-13-19(22-4)14-12-18/h5-14H,1,15-16H2,2-4H3/t20-/m0/s1
InChIKeyMVTSHVLCQORGFG-FQEVSTJZSA-N
MW311.43 g/mol
LogP4.29
Rot. Bonds8

About 4-methoxy-N-methyl-N-[(2S)-2-methyl-1-phenylmethoxybut-3-en-2-yl]aniline

4-methoxy-N-methyl-N-[(2S)-2-methyl-1-phenylmethoxybut-3-en-2-yl]aniline (PubChem CID 134945985) has the molecular formula C20H25NO2 and a molecular weight of 311.43 g/mol. Its IUPAC name is 4-methoxy-N-methyl-N-[(2S)-2-methyl-1-phenylmethoxybut-3-en-2-yl]aniline.

Molecular Properties

Compound Name4-methoxy-N-methyl-N-[(2S)-2-methyl-1-phenylmethoxybut-3-en-2-yl]aniline
PubChem CID134945985
Molecular FormulaC20H25NO2
Molecular Weight311.43 g/mol
Exact Mass311.19
IUPAC Name4-methoxy-N-methyl-N-[(2S)-2-methyl-1-phenylmethoxybut-3-en-2-yl]aniline
SMILESC=C[C@@](C)(COCc1ccccc1)N(C)c1ccc(OC)cc1
InChIInChI=1S/C20H25NO2/c1-5-20(2,16-23-15-17-9-7-6-8-10-17)21(3)18-11-13-19(22-4)14-12-18/h5-14H,1,15-16H2,2-4H3/t20-/m0/s1
InChIKeyMVTSHVLCQORGFG-FQEVSTJZSA-N
XLogP4.29
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 101026265
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CID 170548757
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CID 53362814
2-(hydroxymethyl)-2-[(4-methoxyphenyl)methoxymethyl]propane-1,3-diol
CID 15417178
[2-ethenyl-2,4-diethyl-4-(phenylmethoxymethyl)hex-5-enoxy]methylbenzene
CID 11632573
1-[(4-chlorophenyl)methoxy]-2-(4-methoxyphenyl)-N,N-dimethylpropan-2-amine
CID 12926478
3-(4-methoxyphenyl)-2-N,2-dimethyl-2-N-phenylpropane-1,2-diamine
CID 60709902
1-N,4-N-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine
CID 132507926
[3-methoxy-2-(methoxymethyl)-2-methylpropoxy]methylbenzene
CID 166487361
1-[(2-methanidyl-2-methylpropoxy)methyl]-4-methoxybenzene;zinc;hydrobromide
CID 175502067
2-fluoro-2-methyl-3-phenylmethoxypropanal
CID 14267601
2-methyl-2-(phenylmethoxymethyl)butan-1-amine
CID 102940469

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-methyl-N-[(2S)-2-methyl-1-phenylmethoxybut-3-en-2-yl]aniline?
The IUPAC name of 4-methoxy-N-methyl-N-[(2S)-2-methyl-1-phenylmethoxybut-3-en-2-yl]aniline (CID 134945985) is 4-methoxy-N-methyl-N-[(2S)-2-methyl-1-phenylmethoxybut-3-en-2-yl]aniline.
What is the SMILES notation for 4-methoxy-N-methyl-N-[(2S)-2-methyl-1-phenylmethoxybut-3-en-2-yl]aniline?
The canonical SMILES for 4-methoxy-N-methyl-N-[(2S)-2-methyl-1-phenylmethoxybut-3-en-2-yl]aniline is C=C[C@@](C)(COCc1ccccc1)N(C)c1ccc(OC)cc1.
What is the InChIKey of 4-methoxy-N-methyl-N-[(2S)-2-methyl-1-phenylmethoxybut-3-en-2-yl]aniline?
The InChIKey is MVTSHVLCQORGFG-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H25NO2/c1-5-20(2,16-23-15-17-9-7-6-8-10-17)21(3)18-11-13-19(22-4)14-12-18/h5-14H,1,15-16H2,2-4H3/t20-/m0/s1.
What are the key properties of 4-methoxy-N-methyl-N-[(2S)-2-methyl-1-phenylmethoxybut-3-en-2-yl]aniline?
4-methoxy-N-methyl-N-[(2S)-2-methyl-1-phenylmethoxybut-3-en-2-yl]aniline has a molecular weight of 311.43 g/mol, XLogP of 4.29, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-methyl-N-[(2S)-2-methyl-1-phenylmethoxybut-3-en-2-yl]aniline is sourced from PubChem (CID 134945985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).