1-[1-(aminomethyl)-5-chloro-4-methyl-1,3-dihydroisoindol-2-yl]propan-2-ol

C13H19ClN2O — CID 82544805

IUPAC1-[1-(aminomethyl)-5-chloro-4-methyl-1,3-dihydroisoindol-2-yl]propan-2-ol
SMILESCc1c(Cl)ccc2c1CN(CC(C)O)C2CN
InChIInChI=1S/C13H19ClN2O/c1-8(17)6-16-7-11-9(2)12(14)4-3-10(11)13(16)5-15/h3-4,8,13,17H,5-7,15H2,1-2H3
InChIKeyHPAYVQNPYJCUAU-UHFFFAOYSA-N
MW254.76 g/mol
LogP1.84
Rot. Bonds3

About 1-[1-(aminomethyl)-5-chloro-4-methyl-1,3-dihydroisoindol-2-yl]propan-2-ol

1-[1-(aminomethyl)-5-chloro-4-methyl-1,3-dihydroisoindol-2-yl]propan-2-ol (PubChem CID 82544805) has the molecular formula C13H19ClN2O and a molecular weight of 254.76 g/mol. Its IUPAC name is 1-[1-(aminomethyl)-5-chloro-4-methyl-1,3-dihydroisoindol-2-yl]propan-2-ol.

Molecular Properties

Compound Name1-[1-(aminomethyl)-5-chloro-4-methyl-1,3-dihydroisoindol-2-yl]propan-2-ol
PubChem CID82544805
Molecular FormulaC13H19ClN2O
Molecular Weight254.76 g/mol
Exact Mass254.12
IUPAC Name1-[1-(aminomethyl)-5-chloro-4-methyl-1,3-dihydroisoindol-2-yl]propan-2-ol
SMILESCc1c(Cl)ccc2c1CN(CC(C)O)C2CN
InChIInChI=1S/C13H19ClN2O/c1-8(17)6-16-7-11-9(2)12(14)4-3-10(11)13(16)5-15/h3-4,8,13,17H,5-7,15H2,1-2H3
InChIKeyHPAYVQNPYJCUAU-UHFFFAOYSA-N
XLogP1.84
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(aminomethyl)-5-chloro-4-methyl-1,3-dihydroisoindol-2-yl]propan-2-ol?
The IUPAC name of 1-[1-(aminomethyl)-5-chloro-4-methyl-1,3-dihydroisoindol-2-yl]propan-2-ol (CID 82544805) is 1-[1-(aminomethyl)-5-chloro-4-methyl-1,3-dihydroisoindol-2-yl]propan-2-ol.
What is the SMILES notation for 1-[1-(aminomethyl)-5-chloro-4-methyl-1,3-dihydroisoindol-2-yl]propan-2-ol?
The canonical SMILES for 1-[1-(aminomethyl)-5-chloro-4-methyl-1,3-dihydroisoindol-2-yl]propan-2-ol is Cc1c(Cl)ccc2c1CN(CC(C)O)C2CN.
What is the InChIKey of 1-[1-(aminomethyl)-5-chloro-4-methyl-1,3-dihydroisoindol-2-yl]propan-2-ol?
The InChIKey is HPAYVQNPYJCUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O/c1-8(17)6-16-7-11-9(2)12(14)4-3-10(11)13(16)5-15/h3-4,8,13,17H,5-7,15H2,1-2H3.
What are the key properties of 1-[1-(aminomethyl)-5-chloro-4-methyl-1,3-dihydroisoindol-2-yl]propan-2-ol?
1-[1-(aminomethyl)-5-chloro-4-methyl-1,3-dihydroisoindol-2-yl]propan-2-ol has a molecular weight of 254.76 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(aminomethyl)-5-chloro-4-methyl-1,3-dihydroisoindol-2-yl]propan-2-ol is sourced from PubChem (CID 82544805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).