2-(dimethylamino)-2-(2-iodo-1,3-dihydroisoindol-5-yl)ethanol

C12H17IN2O — CID 134331148

IUPAC2-(dimethylamino)-2-(2-iodo-1,3-dihydroisoindol-5-yl)ethanol
SMILESCN(C)C(CO)c1ccc2c(c1)CN(I)C2
InChIInChI=1S/C12H17IN2O/c1-14(2)12(8-16)9-3-4-10-6-15(13)7-11(10)5-9/h3-5,12,16H,6-8H2,1-2H3
InChIKeyDVOCPHBBOZCVGQ-UHFFFAOYSA-N
MW332.19 g/mol
LogP1.95
Rot. Bonds3

About 2-(dimethylamino)-2-(2-iodo-1,3-dihydroisoindol-5-yl)ethanol

2-(dimethylamino)-2-(2-iodo-1,3-dihydroisoindol-5-yl)ethanol (PubChem CID 134331148) has the molecular formula C12H17IN2O and a molecular weight of 332.19 g/mol. Its IUPAC name is 2-(dimethylamino)-2-(2-iodo-1,3-dihydroisoindol-5-yl)ethanol.

Molecular Properties

Compound Name2-(dimethylamino)-2-(2-iodo-1,3-dihydroisoindol-5-yl)ethanol
PubChem CID134331148
Molecular FormulaC12H17IN2O
Molecular Weight332.19 g/mol
Exact Mass332.04
IUPAC Name2-(dimethylamino)-2-(2-iodo-1,3-dihydroisoindol-5-yl)ethanol
SMILESCN(C)C(CO)c1ccc2c(c1)CN(I)C2
InChIInChI=1S/C12H17IN2O/c1-14(2)12(8-16)9-3-4-10-6-15(13)7-11(10)5-9/h3-5,12,16H,6-8H2,1-2H3
InChIKeyDVOCPHBBOZCVGQ-UHFFFAOYSA-N
XLogP1.95
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.19
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze 2-(dimethylamino)-2-(2-iodo-1,3-dihydroisoindol-5-yl)ethanol 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

2-(2,3-dihydro-1H-inden-5-yl)-2-(dimethylamino)ethanol
CID 116857218
2-(3,4-difluorophenyl)-2-(dimethylamino)ethanol
CID 54776114
5-[1-(dimethylamino)-2-hydroxyethyl]-1,3-dihydroindol-2-one
CID 116857239
1-[5-(1-hydroxyethyl)-1,3-dihydroisoindol-2-yl]-2-methoxyethanone
CID 82175405
6-[1-(dimethylamino)-2-hydroxyethyl]-4H-1,4-benzothiazin-3-one
CID 116857284
N-[2-(dimethylamino)-2-(4-hydroxyphenyl)ethyl]-5-methoxy-1,3-dihydroisoindole-2-carboxamide
CID 155163746
2-(dimethylamino)-2-(2-methyl-5-propan-2-ylphenyl)ethanol
CID 116857274
5-[1-(dimethylamino)-2-hydroxyethyl]-3H-1,3-benzoxazol-2-one
CID 116857298
1-[5-(1-hydroxy-2-methylpropyl)-1,3-dihydroisoindol-2-yl]-2-methoxyethanone
CID 82175407
1-(2-cyclopropyl-1,3-dihydroisoindol-5-yl)ethanol
CID 117291887
2-(dimethylamino)-2-pyridin-3-ylethanol
CID 54775729
1-[5-(1-hydroxy-3-methylbutyl)-1,3-dihydroisoindol-2-yl]ethanone
CID 82175269

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-2-(2-iodo-1,3-dihydroisoindol-5-yl)ethanol?
The IUPAC name of 2-(dimethylamino)-2-(2-iodo-1,3-dihydroisoindol-5-yl)ethanol (CID 134331148) is 2-(dimethylamino)-2-(2-iodo-1,3-dihydroisoindol-5-yl)ethanol.
What is the SMILES notation for 2-(dimethylamino)-2-(2-iodo-1,3-dihydroisoindol-5-yl)ethanol?
The canonical SMILES for 2-(dimethylamino)-2-(2-iodo-1,3-dihydroisoindol-5-yl)ethanol is CN(C)C(CO)c1ccc2c(c1)CN(I)C2.
What is the InChIKey of 2-(dimethylamino)-2-(2-iodo-1,3-dihydroisoindol-5-yl)ethanol?
The InChIKey is DVOCPHBBOZCVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17IN2O/c1-14(2)12(8-16)9-3-4-10-6-15(13)7-11(10)5-9/h3-5,12,16H,6-8H2,1-2H3.
What are the key properties of 2-(dimethylamino)-2-(2-iodo-1,3-dihydroisoindol-5-yl)ethanol?
2-(dimethylamino)-2-(2-iodo-1,3-dihydroisoindol-5-yl)ethanol has a molecular weight of 332.19 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-2-(2-iodo-1,3-dihydroisoindol-5-yl)ethanol is sourced from PubChem (CID 134331148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).