3-[(4-Methylpiperazin-1-yl)methyl]aniline

HCID 6484186

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 198281-55-9
標準SMILES: CN1CCN(Cc2cccc(N)c2)CC1
InChIKey: ZGPHZHCPWKOKDX-UHFFFAOYSA-N
分子式: C12H19N3
平均分子量: 205.3 g/mol
単同位体質量: 205.15789761

名称と識別子

優先名称: 3-[(4-Methylpiperazin-1-yl)methyl]aniline
IUPAC: 3-[(4-methylpiperazin-1-yl)methyl]aniline
英語名: 3-(4-Methyl-piperazin-1-ylmethyl)-aniline
分子式: C12H19N3
分子量: 205.3

名称と別名

3-[(4-methylpiperazin-1-yl)methyl]aniline3-((4-methylpiperazin-1-yl)methyl)anilineDTXSID00424409RefChem:496498DTXCID80375243992-552-2198281-55-93-[(4-methyl-1-piperazinyl)methyl]aniline3-(4-METHYL-PIPERAZIN-1-YLMETHYL)-ANILINEMFCD06804545Benzenamine, 3-[(4-methyl-1-piperazinyl)methyl]-3-(4-Methyl-piperazin-1-ylmethyl)-phenylamine

名称をさらに表示

TIMTEC-BB SBB007471

3-(4-Methyl-piperazin-1-ylmethyl)aniline3-(4-methylpiperazin-1-ylmethyl)aniline{3-[(4-Methylpiperazin-1-yl)methyl]phenyl}amineSCHEMBL62758SCHEMBL20146263-((4-METHYLPIPERAZIN-1-YL)METHYL) BENZENAMINESCHEMBL29715963ZGPHZHCPWKOKDX-UHFFFAOYSA-N

データベース識別子

CAS: 198281-55-9
PubChem CID: 6484186
DTXSID: DTXSID00424409
EC Number: 992-552-2

物性

構造計算による物性

XLogP: 0.5
極性表面積: 32.5 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 2
重原子数: 15
形式電荷: 0
複雑度: 187

物理化学的性質

沸点: 334.8 · 334.8±27.0 °C(Predicted)
比重(密度): 1.085 · 1.085±0.06 g/cm3(Predicted)
酸解離定数(Pka): 7.61 · 7.61±0.10(Predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.