CAS 168897-21-0 4-(2-(Piperidin-1-yl)ethyl)aniline (HCID 10703400)

기본 정보

CAS: 168897-21-0
표준 SMILES: Nc1ccc(CCN2CCCCC2)cc1
InChIKey: BUEFNCLNVXCFFS-UHFFFAOYSA-N
분자식: C13H20N2
평균 분자량: 204.31 g/mol
단동위원소 질량: 204.16264864

이름 및 식별자

우선 이름: 4-(2-(Piperidin-1-yl)ethyl)aniline
IUPAC: 4-(2-piperidin-1-ylethyl)aniline
현지명: 4-(2-피페리딘-1-YL-에틸)-아닐린
영어명: 4-(2-Piperidin-1-yl-ethyl)-aniline
분자식: C13H20N2
분자량: 204.31

이름 및 동의어

4-(2-(Piperidin-1-yl)ethyl)aniline4-[2-(piperidin-1-yl)ethyl]anilineRefChem:512090980-959-8168897-21-04-(2-Piperidin-1-yl-ethyl)-phenylamine4-(2-PIPERIDIN-1-YL-ETHYL)-ANILINE4-(2-piperidin-1-ylethyl)aniline4-(2-Piperidinoethyl)anilineBenzenamine, 4-[2-(1-piperidinyl)ethyl]-MFCD041145064-(2-piperidinoethyl)-aniline

이름 더 보기

4-(2-피페리딘-1-YL-에틸)-아닐린

SCHEMBL2762024SCHEMBL11027036DTXSID70443723BUEFNCLNVXCFFS-UHFFFAOYSA-N4-[2-(1-piperidinyl)ethyl]aniline4-(2-Piperidin-1-yl-ethyl)anilineAKOS000262731AB18468

데이터베이스 식별자

CAS: 168897-21-0
PubChem CID: 10703400
DTXSID: DTXSID70443723
EC Number: 980-959-8

물성

구조 계산 물성

XLogP: 2.4
극성 표면적: 29.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 3
무거운 원자 수: 15
형식 전하: 0
복잡도: 167

물리화학적 성질

끓는 점: 332.1 · 332.1±17.0 °C(Predicted)
밀도: 1.031 · 1.031±0.06 g/cm3(Predicted)
산도 계수 (pKa): 9.48 · 9.48±0.10(Predicted)
물리적 상태: solid
InChI: 1S/C13H20N2/c14-13-6-4-12(5-7-13)8-11-15-9-2-1-3-10-15/h4-7H,1-3,8-11,14H2
InChIKey: BUEFNCLNVXCFFS-UHFFFAOYSA-N
SMILES: NC(C=C1)=CC=C1CCN2CCCCC2

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.