1-[4-[(3,4-dimethoxyphenyl)methylamino]phenyl]ethanone

C17H19NO3 — CID 115576828

IUPAC1-[4-[(3,4-dimethoxyphenyl)methylamino]phenyl]ethanone
SMILESCOc1ccc(CNc2ccc(C(C)=O)cc2)cc1OC
InChIInChI=1S/C17H19NO3/c1-12(19)14-5-7-15(8-6-14)18-11-13-4-9-16(20-2)17(10-13)21-3/h4-10,18H,11H2,1-3H3
InChIKeyPEZIXOCDQQSAGF-UHFFFAOYSA-N
MW285.34 g/mol
LogP3.52
Rot. Bonds6

About 1-[4-[(3,4-dimethoxyphenyl)methylamino]phenyl]ethanone

1-[4-[(3,4-dimethoxyphenyl)methylamino]phenyl]ethanone (PubChem CID 115576828) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 1-[4-[(3,4-dimethoxyphenyl)methylamino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(3,4-dimethoxyphenyl)methylamino]phenyl]ethanone
PubChem CID115576828
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name1-[4-[(3,4-dimethoxyphenyl)methylamino]phenyl]ethanone
SMILESCOc1ccc(CNc2ccc(C(C)=O)cc2)cc1OC
InChIInChI=1S/C17H19NO3/c1-12(19)14-5-7-15(8-6-14)18-11-13-4-9-16(20-2)17(10-13)21-3/h4-10,18H,11H2,1-3H3
InChIKeyPEZIXOCDQQSAGF-UHFFFAOYSA-N
XLogP3.52
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3,4-dimethoxyanilino)methyl]benzohydrazide
CID 70810026
N-(4-acetylphenyl)-2-(3,4-dimethoxyphenyl)ethanesulfonamide
CID 110673839
N-[4-[(3,4-dimethoxyphenyl)methylamino]phenyl]pentanamide
CID 112984141
1-N-[(3,4-dimethoxyphenyl)methyl]-4-N,4-N-dimethylbenzene-1,4-diamine
CID 964328
2-[4-(anilinomethyl)-2-methoxyphenoxy]acetamide
CID 961527
4-[[4-[(4-chloroanilino)methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 3588361
N-(4-acetylphenyl)-3-[(3,4-dimethoxyphenyl)methyl-methylamino]propanamide
CID 24589003
4-bromo-N-[(3,4-dimethoxyphenyl)methyl]-3-methylaniline;oxalic acid
CID 17367764
4-tert-butyl-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 8852512
N-[4-[2-(3,4-dimethoxyphenyl)ethylamino]phenyl]acetamide
CID 112984068
N-[(3,4-dimethoxyphenyl)methyl]-4-sulfanylbenzamide
CID 107023018
4-[(3-fluoro-4-methoxyanilino)methyl]benzamide
CID 43380800

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3,4-dimethoxyphenyl)methylamino]phenyl]ethanone?
The IUPAC name of 1-[4-[(3,4-dimethoxyphenyl)methylamino]phenyl]ethanone (CID 115576828) is 1-[4-[(3,4-dimethoxyphenyl)methylamino]phenyl]ethanone.
What is the SMILES notation for 1-[4-[(3,4-dimethoxyphenyl)methylamino]phenyl]ethanone?
The canonical SMILES for 1-[4-[(3,4-dimethoxyphenyl)methylamino]phenyl]ethanone is COc1ccc(CNc2ccc(C(C)=O)cc2)cc1OC.
What is the InChIKey of 1-[4-[(3,4-dimethoxyphenyl)methylamino]phenyl]ethanone?
The InChIKey is PEZIXOCDQQSAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-12(19)14-5-7-15(8-6-14)18-11-13-4-9-16(20-2)17(10-13)21-3/h4-10,18H,11H2,1-3H3.
What are the key properties of 1-[4-[(3,4-dimethoxyphenyl)methylamino]phenyl]ethanone?
1-[4-[(3,4-dimethoxyphenyl)methylamino]phenyl]ethanone has a molecular weight of 285.34 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3,4-dimethoxyphenyl)methylamino]phenyl]ethanone is sourced from PubChem (CID 115576828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).