4-chloro-2-(4,5-dihydro-1H-imidazol-2-ylmethyl)-1,3-dihydroisoindole;dihydrochloride

C12H16Cl3N3 — CID 73349636

IUPAC4-chloro-2-(4,5-dihydro-1H-imidazol-2-ylmethyl)-1,3-dihydroisoindole;dihydrochloride
SMILESCl.Cl.Clc1cccc2c1CN(CC1=NCCN1)C2
InChIInChI=1S/C12H14ClN3.2ClH/c13-11-3-1-2-9-6-16(7-10(9)11)8-12-14-4-5-15-12;;/h1-3H,4-8H2,(H,14,15);2*1H
InChIKeyACUYXFXCKHNWAN-UHFFFAOYSA-N
MW308.64 g/mol
LogP2.50
Rot. Bonds2

About 4-chloro-2-(4,5-dihydro-1H-imidazol-2-ylmethyl)-1,3-dihydroisoindole;dihydrochloride

4-chloro-2-(4,5-dihydro-1H-imidazol-2-ylmethyl)-1,3-dihydroisoindole;dihydrochloride (PubChem CID 73349636) has the molecular formula C12H16Cl3N3 and a molecular weight of 308.64 g/mol. Its IUPAC name is 4-chloro-2-(4,5-dihydro-1H-imidazol-2-ylmethyl)-1,3-dihydroisoindole;dihydrochloride.

Molecular Properties

Compound Name4-chloro-2-(4,5-dihydro-1H-imidazol-2-ylmethyl)-1,3-dihydroisoindole;dihydrochloride
PubChem CID73349636
Molecular FormulaC12H16Cl3N3
Molecular Weight308.64 g/mol
Exact Mass307.04
IUPAC Name4-chloro-2-(4,5-dihydro-1H-imidazol-2-ylmethyl)-1,3-dihydroisoindole;dihydrochloride
SMILESCl.Cl.Clc1cccc2c1CN(CC1=NCCN1)C2
InChIInChI=1S/C12H14ClN3.2ClH/c13-11-3-1-2-9-6-16(7-10(9)11)8-12-14-4-5-15-12;;/h1-3H,4-8H2,(H,14,15);2*1H
InChIKeyACUYXFXCKHNWAN-UHFFFAOYSA-N
XLogP2.50
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.64
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(4,5-dihydro-1H-imidazol-2-ylmethyl)-1,3-dihydroisoindole;dihydrochloride?
The IUPAC name of 4-chloro-2-(4,5-dihydro-1H-imidazol-2-ylmethyl)-1,3-dihydroisoindole;dihydrochloride (CID 73349636) is 4-chloro-2-(4,5-dihydro-1H-imidazol-2-ylmethyl)-1,3-dihydroisoindole;dihydrochloride.
What is the SMILES notation for 4-chloro-2-(4,5-dihydro-1H-imidazol-2-ylmethyl)-1,3-dihydroisoindole;dihydrochloride?
The canonical SMILES for 4-chloro-2-(4,5-dihydro-1H-imidazol-2-ylmethyl)-1,3-dihydroisoindole;dihydrochloride is Cl.Cl.Clc1cccc2c1CN(CC1=NCCN1)C2.
What is the InChIKey of 4-chloro-2-(4,5-dihydro-1H-imidazol-2-ylmethyl)-1,3-dihydroisoindole;dihydrochloride?
The InChIKey is ACUYXFXCKHNWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3.2ClH/c13-11-3-1-2-9-6-16(7-10(9)11)8-12-14-4-5-15-12;;/h1-3H,4-8H2,(H,14,15);2*1H.
What are the key properties of 4-chloro-2-(4,5-dihydro-1H-imidazol-2-ylmethyl)-1,3-dihydroisoindole;dihydrochloride?
4-chloro-2-(4,5-dihydro-1H-imidazol-2-ylmethyl)-1,3-dihydroisoindole;dihydrochloride has a molecular weight of 308.64 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(4,5-dihydro-1H-imidazol-2-ylmethyl)-1,3-dihydroisoindole;dihydrochloride is sourced from PubChem (CID 73349636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).