4-(3-dimethylaminopropyl)-3,5-dimethyl-1H-pyrrole-2-carbaldehyde (HCID 21925758)

기본 정보

표준 SMILES: Cc1[nH]c(C=O)c(C)c1CCCN(C)C
InChIKey: LDNTUJJLQVCEQX-UHFFFAOYSA-N
분자식: C12H20N2O
평균 분자량: 208.3 g/mol
단동위원소 질량: 208.15756327

이름 및 식별자

우선 이름: 4-(3-dimethylaminopropyl)-3,5-dimethyl-1H-pyrrole-2-carbaldehyde
IUPAC: 4-[3-(dimethylamino)propyl]-3,5-dimethyl-1H-pyrrole-2-carbaldehyde

이름 및 동의어

SCHEMBL4405794LDNTUJJLQVCEQX-UHFFFAOYSA-N4-(3-dimethylamino-propyl)-3,5-dimethyl-1H-pyrrole-2-carbaldehyde4-(3-dimethylaminopropyl)-3,5-dimethyl-1H-pyrrole-2-carbaldehyde4-(3-dimethylaminopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxaldehyde

데이터베이스 식별자

PubChem CID: 21925758

물성

구조 계산 물성

XLogP: 1.9
극성 표면적: 36.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 5
무거운 원자 수: 15
형식 전하: 0
복잡도: 206

관련 반응

22건

반응 기록 만들기

HRID 145278반응물로Training data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 201371반응물로Training data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 291667반응물로Training data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 300336반응물로Training data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 316767반응물로Training data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 826580생성물로Test data from https://doi.org/10.1039/C8SC04228D

HRID 954510반응물로Validation data from https://doi.org/10.1039/C8SC04228D

HRID 1562722반응물로Training data from https://doi.org/10.1039/C8SC04228D (1/10)

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