N-benzyl-3-[7-chloro-4-(4-chlorophenyl)-1,3-dihydroisochromen-4-yl]propan-1-amine;hydrochloride

C25H26Cl3NO — CID 19028937

IUPACN-benzyl-3-[7-chloro-4-(4-chlorophenyl)-1,3-dihydroisochromen-4-yl]propan-1-amine;hydrochloride
SMILESCl.Clc1ccc(C2(CCCNCc3ccccc3)COCc3cc(Cl)ccc32)cc1
InChIInChI=1S/C25H25Cl2NO.ClH/c26-22-9-7-21(8-10-22)25(13-4-14-28-16-19-5-2-1-3-6-19)18-29-17-20-15-23(27)11-12-24(20)25;/h1-3,5-12,15,28H,4,13-14,16-18H2;1H
InChIKeyGTXLSWACWGZELH-UHFFFAOYSA-N
MW462.85 g/mol
LogP6.80
Rot. Bonds7

About N-benzyl-3-[7-chloro-4-(4-chlorophenyl)-1,3-dihydroisochromen-4-yl]propan-1-amine;hydrochloride

N-benzyl-3-[7-chloro-4-(4-chlorophenyl)-1,3-dihydroisochromen-4-yl]propan-1-amine;hydrochloride (PubChem CID 19028937) has the molecular formula C25H26Cl3NO and a molecular weight of 462.85 g/mol. Its IUPAC name is N-benzyl-3-[7-chloro-4-(4-chlorophenyl)-1,3-dihydroisochromen-4-yl]propan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-benzyl-3-[7-chloro-4-(4-chlorophenyl)-1,3-dihydroisochromen-4-yl]propan-1-amine;hydrochloride
PubChem CID19028937
Molecular FormulaC25H26Cl3NO
Molecular Weight462.85 g/mol
Exact Mass461.11
IUPAC NameN-benzyl-3-[7-chloro-4-(4-chlorophenyl)-1,3-dihydroisochromen-4-yl]propan-1-amine;hydrochloride
SMILESCl.Clc1ccc(C2(CCCNCc3ccccc3)COCc3cc(Cl)ccc32)cc1
InChIInChI=1S/C25H25Cl2NO.ClH/c26-22-9-7-21(8-10-22)25(13-4-14-28-16-19-5-2-1-3-6-19)18-29-17-20-15-23(27)11-12-24(20)25;/h1-3,5-12,15,28H,4,13-14,16-18H2;1H
InChIKeyGTXLSWACWGZELH-UHFFFAOYSA-N
XLogP6.80
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.85
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[7-chloro-4-(4-chlorophenyl)-1,3-dihydroisochromen-4-yl]propan-1-amine;hydrochloride?
The IUPAC name of N-benzyl-3-[7-chloro-4-(4-chlorophenyl)-1,3-dihydroisochromen-4-yl]propan-1-amine;hydrochloride (CID 19028937) is N-benzyl-3-[7-chloro-4-(4-chlorophenyl)-1,3-dihydroisochromen-4-yl]propan-1-amine;hydrochloride.
What is the SMILES notation for N-benzyl-3-[7-chloro-4-(4-chlorophenyl)-1,3-dihydroisochromen-4-yl]propan-1-amine;hydrochloride?
The canonical SMILES for N-benzyl-3-[7-chloro-4-(4-chlorophenyl)-1,3-dihydroisochromen-4-yl]propan-1-amine;hydrochloride is Cl.Clc1ccc(C2(CCCNCc3ccccc3)COCc3cc(Cl)ccc32)cc1.
What is the InChIKey of N-benzyl-3-[7-chloro-4-(4-chlorophenyl)-1,3-dihydroisochromen-4-yl]propan-1-amine;hydrochloride?
The InChIKey is GTXLSWACWGZELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2NO.ClH/c26-22-9-7-21(8-10-22)25(13-4-14-28-16-19-5-2-1-3-6-19)18-29-17-20-15-23(27)11-12-24(20)25;/h1-3,5-12,15,28H,4,13-14,16-18H2;1H.
What are the key properties of N-benzyl-3-[7-chloro-4-(4-chlorophenyl)-1,3-dihydroisochromen-4-yl]propan-1-amine;hydrochloride?
N-benzyl-3-[7-chloro-4-(4-chlorophenyl)-1,3-dihydroisochromen-4-yl]propan-1-amine;hydrochloride has a molecular weight of 462.85 g/mol, XLogP of 6.80, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[7-chloro-4-(4-chlorophenyl)-1,3-dihydroisochromen-4-yl]propan-1-amine;hydrochloride is sourced from PubChem (CID 19028937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).