3-[1-(aminomethyl)-4,5-dichloro-1,3-dihydroisoindol-2-yl]-2,2-dimethylpropan-1-ol

C14H20Cl2N2O — CID 110450072

IUPAC3-[1-(aminomethyl)-4,5-dichloro-1,3-dihydroisoindol-2-yl]-2,2-dimethylpropan-1-ol
SMILESCC(C)(CO)CN1Cc2c(ccc(Cl)c2Cl)C1CN
InChIInChI=1S/C14H20Cl2N2O/c1-14(2,8-19)7-18-6-10-9(12(18)5-17)3-4-11(15)13(10)16/h3-4,12,19H,5-8,17H2,1-2H3
InChIKeyFCAPWCYKSSCJCS-UHFFFAOYSA-N
MW303.23 g/mol
LogP2.83
Rot. Bonds4

About 3-[1-(aminomethyl)-4,5-dichloro-1,3-dihydroisoindol-2-yl]-2,2-dimethylpropan-1-ol

3-[1-(aminomethyl)-4,5-dichloro-1,3-dihydroisoindol-2-yl]-2,2-dimethylpropan-1-ol (PubChem CID 110450072) has the molecular formula C14H20Cl2N2O and a molecular weight of 303.23 g/mol. Its IUPAC name is 3-[1-(aminomethyl)-4,5-dichloro-1,3-dihydroisoindol-2-yl]-2,2-dimethylpropan-1-ol.

Molecular Properties

Compound Name3-[1-(aminomethyl)-4,5-dichloro-1,3-dihydroisoindol-2-yl]-2,2-dimethylpropan-1-ol
PubChem CID110450072
Molecular FormulaC14H20Cl2N2O
Molecular Weight303.23 g/mol
Exact Mass302.10
IUPAC Name3-[1-(aminomethyl)-4,5-dichloro-1,3-dihydroisoindol-2-yl]-2,2-dimethylpropan-1-ol
SMILESCC(C)(CO)CN1Cc2c(ccc(Cl)c2Cl)C1CN
InChIInChI=1S/C14H20Cl2N2O/c1-14(2,8-19)7-18-6-10-9(12(18)5-17)3-4-11(15)13(10)16/h3-4,12,19H,5-8,17H2,1-2H3
InChIKeyFCAPWCYKSSCJCS-UHFFFAOYSA-N
XLogP2.83
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.23
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(aminomethyl)-4,5-dichloro-1,3-dihydroisoindol-2-yl]-2,2-dimethylpropan-1-ol?
The IUPAC name of 3-[1-(aminomethyl)-4,5-dichloro-1,3-dihydroisoindol-2-yl]-2,2-dimethylpropan-1-ol (CID 110450072) is 3-[1-(aminomethyl)-4,5-dichloro-1,3-dihydroisoindol-2-yl]-2,2-dimethylpropan-1-ol.
What is the SMILES notation for 3-[1-(aminomethyl)-4,5-dichloro-1,3-dihydroisoindol-2-yl]-2,2-dimethylpropan-1-ol?
The canonical SMILES for 3-[1-(aminomethyl)-4,5-dichloro-1,3-dihydroisoindol-2-yl]-2,2-dimethylpropan-1-ol is CC(C)(CO)CN1Cc2c(ccc(Cl)c2Cl)C1CN.
What is the InChIKey of 3-[1-(aminomethyl)-4,5-dichloro-1,3-dihydroisoindol-2-yl]-2,2-dimethylpropan-1-ol?
The InChIKey is FCAPWCYKSSCJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Cl2N2O/c1-14(2,8-19)7-18-6-10-9(12(18)5-17)3-4-11(15)13(10)16/h3-4,12,19H,5-8,17H2,1-2H3.
What are the key properties of 3-[1-(aminomethyl)-4,5-dichloro-1,3-dihydroisoindol-2-yl]-2,2-dimethylpropan-1-ol?
3-[1-(aminomethyl)-4,5-dichloro-1,3-dihydroisoindol-2-yl]-2,2-dimethylpropan-1-ol has a molecular weight of 303.23 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(aminomethyl)-4,5-dichloro-1,3-dihydroisoindol-2-yl]-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 110450072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).