1-[6-[(3-chloro-2-hydroxypropyl)amino]-1,3-benzodioxol-5-yl]ethanone

C12H14ClNO4 — CID 168640654

IUPAC1-[6-[(3-chloro-2-hydroxypropyl)amino]-1,3-benzodioxol-5-yl]ethanone
SMILESCC(=O)c1cc2c(cc1NCC(O)CCl)OCO2
InChIInChI=1S/C12H14ClNO4/c1-7(15)9-2-11-12(18-6-17-11)3-10(9)14-5-8(16)4-13/h2-3,8,14,16H,4-6H2,1H3
InChIKeyIRWJQYXNTIAHDY-UHFFFAOYSA-N
MW271.70 g/mol
LogP1.63
Rot. Bonds5

About 1-[6-[(3-chloro-2-hydroxypropyl)amino]-1,3-benzodioxol-5-yl]ethanone

1-[6-[(3-chloro-2-hydroxypropyl)amino]-1,3-benzodioxol-5-yl]ethanone (PubChem CID 168640654) has the molecular formula C12H14ClNO4 and a molecular weight of 271.70 g/mol. Its IUPAC name is 1-[6-[(3-chloro-2-hydroxypropyl)amino]-1,3-benzodioxol-5-yl]ethanone.

Molecular Properties

Compound Name1-[6-[(3-chloro-2-hydroxypropyl)amino]-1,3-benzodioxol-5-yl]ethanone
PubChem CID168640654
Molecular FormulaC12H14ClNO4
Molecular Weight271.70 g/mol
Exact Mass271.06
IUPAC Name1-[6-[(3-chloro-2-hydroxypropyl)amino]-1,3-benzodioxol-5-yl]ethanone
SMILESCC(=O)c1cc2c(cc1NCC(O)CCl)OCO2
InChIInChI=1S/C12H14ClNO4/c1-7(15)9-2-11-12(18-6-17-11)3-10(9)14-5-8(16)4-13/h2-3,8,14,16H,4-6H2,1H3
InChIKeyIRWJQYXNTIAHDY-UHFFFAOYSA-N
XLogP1.63
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1-[6-[(3-chloro-2-hydroxypropyl)amino]-1,3-benzodioxol-5-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-2-chloropropanamide
CID 40558372
N-(6-acetyl-1,3-benzodioxol-5-yl)formamide
CID 12695157
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-bromo-2-methylpropanamide
CID 146349803
4-hydroxy-5-[(6-methyl-1,3-benzodioxol-5-yl)amino]pentanoic acid
CID 115122591
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)acetamide
CID 18076767
1-[6-(ethylamino)-1,3-benzodioxol-5-yl]propan-1-one
CID 67560862
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-methylcyclopropane-1-carboxamide
CID 47099404
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[(2S)-2-methylpiperidin-1-yl]acetamide
CID 1439070
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2-methylpiperidin-1-yl)acetamide
CID 655232
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2-chlorophenyl)sulfanylacetamide
CID 7950491
N-(6-acetyl-1,3-benzodioxol-5-yl)-3-phenylbutanamide
CID 46797259
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(3,5-dimethylpiperidin-1-yl)acetamide
CID 18084866

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(3-chloro-2-hydroxypropyl)amino]-1,3-benzodioxol-5-yl]ethanone?
The IUPAC name of 1-[6-[(3-chloro-2-hydroxypropyl)amino]-1,3-benzodioxol-5-yl]ethanone (CID 168640654) is 1-[6-[(3-chloro-2-hydroxypropyl)amino]-1,3-benzodioxol-5-yl]ethanone.
What is the SMILES notation for 1-[6-[(3-chloro-2-hydroxypropyl)amino]-1,3-benzodioxol-5-yl]ethanone?
The canonical SMILES for 1-[6-[(3-chloro-2-hydroxypropyl)amino]-1,3-benzodioxol-5-yl]ethanone is CC(=O)c1cc2c(cc1NCC(O)CCl)OCO2.
What is the InChIKey of 1-[6-[(3-chloro-2-hydroxypropyl)amino]-1,3-benzodioxol-5-yl]ethanone?
The InChIKey is IRWJQYXNTIAHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO4/c1-7(15)9-2-11-12(18-6-17-11)3-10(9)14-5-8(16)4-13/h2-3,8,14,16H,4-6H2,1H3.
What are the key properties of 1-[6-[(3-chloro-2-hydroxypropyl)amino]-1,3-benzodioxol-5-yl]ethanone?
1-[6-[(3-chloro-2-hydroxypropyl)amino]-1,3-benzodioxol-5-yl]ethanone has a molecular weight of 271.70 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(3-chloro-2-hydroxypropyl)amino]-1,3-benzodioxol-5-yl]ethanone is sourced from PubChem (CID 168640654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).