基本情報
- CAS
4838-96-4- 標準SMILES
CNCCc1cc(OC)c(OC)c(OC)c1- InChIKey
OTXANOLOOUNVSR-UHFFFAOYSA-N- 分子式
- C12H19NO3
- 平均分子量
- 225.28 g/mol
- 単同位体質量
- 225.13649347
概要
N-methylmescaline is a member of the class of methoxybenzenes that is benzene substituted by a 2-(methylamino)ethyl at position 1 and by methoxy groups at positions 3, 4 , and 5. It has a role as a plant metabolite. It is a phenethylamine alkaloid, a secondary amino compound and a member of methoxybenzenes. It is functionally related to a mescaline. It is a conjugate base of a N-methylmescalinium.
名称と識別子
- 優先名称
- N-Methylmescaline
- IUPAC
- N-methyl-2-(3,4,5-trimethoxyphenyl)ethanamine
名称と別名
N-MethylmescalineRefChem:8307374838-97-44838-96-4N-Methyl-2-(3,4,5-trimethoxyphenyl)ethanamineBenzenethanamine, 3,4,5-trimethoxy-N-methyl-Benzenethanamine,3,4,5-trimethoxy-N-methyl-methyl[2-(3,4,5-trimethoxyphenyl)ethyl]amineLNN57P8WGGn-Methyl-2-(3,4,5-trimethoxyphenyl)ethan-1-amineN-methyl-3,4,5-trimethoxyphenethylamineBenzeneethanamine,3,4,5-trimethoxy-N-methyl-
名称をさらに表示
AC1L3CNABenzeneethanamine, 3,4,5-trimethoxy-N-methyl-Mescaline, N-methyl-UNII-LNN57P8WGGPhenethylamine, 3,4,5-trimethoxy-N-methyl-C08310CHEBI:7319CHEMBL100531
データベース識別子
- CAS
4838-96-4- PubChem CID
- 138365
- DTXSID
DTXSID00197505- ChEMBL
CHEMBL100531- ChEBI
CHEBI:7319- UNII
- LNN57P8WGG
- Nikkaji
- J886.522A
物性
構造計算による物性
- XLogP
- 1.2
- 極性表面積
- 39.7 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 4
- 回転可能結合数
- 6
- 重原子数
- 16
- 形式電荷
- 0
- 複雑度
- 175
関連反応
9 件
化合物ノート
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