6-[3-(methylamino)propyl]-2,3-dihydroisoindol-1-one

C12H16N2O — CID 84721915

IUPAC6-[3-(methylamino)propyl]-2,3-dihydroisoindol-1-one
SMILESCNCCCc1ccc2c(c1)C(=O)NC2
InChIInChI=1S/C12H16N2O/c1-13-6-2-3-9-4-5-10-8-14-12(15)11(10)7-9/h4-5,7,13H,2-3,6,8H2,1H3,(H,14,15)
InChIKeyAYDBBYAMYQPTJP-UHFFFAOYSA-N
MW204.27 g/mol
LogP1.08
Rot. Bonds4

About 6-[3-(methylamino)propyl]-2,3-dihydroisoindol-1-one

6-[3-(methylamino)propyl]-2,3-dihydroisoindol-1-one (PubChem CID 84721915) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 6-[3-(methylamino)propyl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name6-[3-(methylamino)propyl]-2,3-dihydroisoindol-1-one
PubChem CID84721915
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name6-[3-(methylamino)propyl]-2,3-dihydroisoindol-1-one
SMILESCNCCCc1ccc2c(c1)C(=O)NC2
InChIInChI=1S/C12H16N2O/c1-13-6-2-3-9-4-5-10-8-14-12(15)11(10)7-9/h4-5,7,13H,2-3,6,8H2,1H3,(H,14,15)
InChIKeyAYDBBYAMYQPTJP-UHFFFAOYSA-N
XLogP1.08
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-(4-chlorobutyl)-2,3-dihydroisoindol-1-one
CID 69164717
3-(2,3-dihydro-1H-indol-5-yl)-N-methylpropan-1-amine
CID 115105456
6-[4-(methylamino)but-1-ynyl]-2,3-dihydroisoindol-1-one
CID 170464517
tert-butyl N-[(3-oxo-1,2-dihydroisoindol-5-yl)methyl]carbamate
CID 67259861
6-(1-aminoethyl)-2,3-dihydroisoindol-1-one
CID 84717751
ethane;6-phenylmethoxy-2,3-dihydroisoindol-1-one
CID 91072000
6-(1-aminopropan-2-yl)-2,3-dihydroisoindol-1-one
CID 83877479
6-bromo-2,3-dihydroisoindol-1-one
CID 22220919
6-(dimethylamino)-2,3-dihydroisoindol-1-one
CID 50941193
N-[(4-methylphenyl)methyl]-3-oxo-1,2-dihydroisoindole-5-sulfonamide
CID 46361592
2-cyclopropyl-6-[2-(methylamino)ethyl]-3H-isoindol-1-one
CID 83840436
4-[3-(methylamino)propyl]benzene-1,2-diol
CID 14515291

Frequently Asked Questions

What is the IUPAC name of 6-[3-(methylamino)propyl]-2,3-dihydroisoindol-1-one?
The IUPAC name of 6-[3-(methylamino)propyl]-2,3-dihydroisoindol-1-one (CID 84721915) is 6-[3-(methylamino)propyl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 6-[3-(methylamino)propyl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 6-[3-(methylamino)propyl]-2,3-dihydroisoindol-1-one is CNCCCc1ccc2c(c1)C(=O)NC2.
What is the InChIKey of 6-[3-(methylamino)propyl]-2,3-dihydroisoindol-1-one?
The InChIKey is AYDBBYAMYQPTJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c1-13-6-2-3-9-4-5-10-8-14-12(15)11(10)7-9/h4-5,7,13H,2-3,6,8H2,1H3,(H,14,15).
What are the key properties of 6-[3-(methylamino)propyl]-2,3-dihydroisoindol-1-one?
6-[3-(methylamino)propyl]-2,3-dihydroisoindol-1-one has a molecular weight of 204.27 g/mol, XLogP of 1.08, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(methylamino)propyl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 84721915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).