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

C12H16Cl2N2O — CID 82544402

IUPAC3-[1-(aminomethyl)-4,5-dichloro-1,3-dihydroisoindol-2-yl]propan-1-ol
SMILESNCC1c2ccc(Cl)c(Cl)c2CN1CCCO
InChIInChI=1S/C12H16Cl2N2O/c13-10-3-2-8-9(12(10)14)7-16(4-1-5-17)11(8)6-15/h2-3,11,17H,1,4-7,15H2
InChIKeyVPQSRQKPYNSEEC-UHFFFAOYSA-N
MW275.18 g/mol
LogP2.19
Rot. Bonds4

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

3-[1-(aminomethyl)-4,5-dichloro-1,3-dihydroisoindol-2-yl]propan-1-ol (PubChem CID 82544402) has the molecular formula C12H16Cl2N2O and a molecular weight of 275.18 g/mol. Its IUPAC name is 3-[1-(aminomethyl)-4,5-dichloro-1,3-dihydroisoindol-2-yl]propan-1-ol.

Molecular Properties

Compound Name3-[1-(aminomethyl)-4,5-dichloro-1,3-dihydroisoindol-2-yl]propan-1-ol
PubChem CID82544402
Molecular FormulaC12H16Cl2N2O
Molecular Weight275.18 g/mol
Exact Mass274.06
IUPAC Name3-[1-(aminomethyl)-4,5-dichloro-1,3-dihydroisoindol-2-yl]propan-1-ol
SMILESNCC1c2ccc(Cl)c(Cl)c2CN1CCCO
InChIInChI=1S/C12H16Cl2N2O/c13-10-3-2-8-9(12(10)14)7-16(4-1-5-17)11(8)6-15/h2-3,11,17H,1,4-7,15H2
InChIKeyVPQSRQKPYNSEEC-UHFFFAOYSA-N
XLogP2.19
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.18
LogP ≤ 52.19
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]propan-1-ol?
The IUPAC name of 3-[1-(aminomethyl)-4,5-dichloro-1,3-dihydroisoindol-2-yl]propan-1-ol (CID 82544402) is 3-[1-(aminomethyl)-4,5-dichloro-1,3-dihydroisoindol-2-yl]propan-1-ol.
What is the SMILES notation for 3-[1-(aminomethyl)-4,5-dichloro-1,3-dihydroisoindol-2-yl]propan-1-ol?
The canonical SMILES for 3-[1-(aminomethyl)-4,5-dichloro-1,3-dihydroisoindol-2-yl]propan-1-ol is NCC1c2ccc(Cl)c(Cl)c2CN1CCCO.
What is the InChIKey of 3-[1-(aminomethyl)-4,5-dichloro-1,3-dihydroisoindol-2-yl]propan-1-ol?
The InChIKey is VPQSRQKPYNSEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2N2O/c13-10-3-2-8-9(12(10)14)7-16(4-1-5-17)11(8)6-15/h2-3,11,17H,1,4-7,15H2.
What are the key properties of 3-[1-(aminomethyl)-4,5-dichloro-1,3-dihydroisoindol-2-yl]propan-1-ol?
3-[1-(aminomethyl)-4,5-dichloro-1,3-dihydroisoindol-2-yl]propan-1-ol has a molecular weight of 275.18 g/mol, XLogP of 2.19, 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]propan-1-ol is sourced from PubChem (CID 82544402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).