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

C25H26ClNO — CID 19028834

IUPACN-benzyl-3-[4-(4-chlorophenyl)-1,3-dihydroisochromen-4-yl]propan-1-amine
SMILESClc1ccc(C2(CCCNCc3ccccc3)COCc3ccccc32)cc1
InChIInChI=1S/C25H26ClNO/c26-23-13-11-22(12-14-23)25(19-28-18-21-9-4-5-10-24(21)25)15-6-16-27-17-20-7-2-1-3-8-20/h1-5,7-14,27H,6,15-19H2
InChIKeyOMFZWDAQJVRPEM-UHFFFAOYSA-N
MW391.94 g/mol
LogP5.73
Rot. Bonds7

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

N-benzyl-3-[4-(4-chlorophenyl)-1,3-dihydroisochromen-4-yl]propan-1-amine (PubChem CID 19028834) has the molecular formula C25H26ClNO and a molecular weight of 391.94 g/mol. Its IUPAC name is N-benzyl-3-[4-(4-chlorophenyl)-1,3-dihydroisochromen-4-yl]propan-1-amine.

Molecular Properties

Compound NameN-benzyl-3-[4-(4-chlorophenyl)-1,3-dihydroisochromen-4-yl]propan-1-amine
PubChem CID19028834
Molecular FormulaC25H26ClNO
Molecular Weight391.94 g/mol
Exact Mass391.17
IUPAC NameN-benzyl-3-[4-(4-chlorophenyl)-1,3-dihydroisochromen-4-yl]propan-1-amine
SMILESClc1ccc(C2(CCCNCc3ccccc3)COCc3ccccc32)cc1
InChIInChI=1S/C25H26ClNO/c26-23-13-11-22(12-14-23)25(19-28-18-21-9-4-5-10-24(21)25)15-6-16-27-17-20-7-2-1-3-8-20/h1-5,7-14,27H,6,15-19H2
InChIKeyOMFZWDAQJVRPEM-UHFFFAOYSA-N
XLogP5.73
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.94
LogP ≤ 55.73
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-[4-(4-chlorophenyl)-1,3-dihydroisochromen-4-yl]propan-1-amine?
The IUPAC name of N-benzyl-3-[4-(4-chlorophenyl)-1,3-dihydroisochromen-4-yl]propan-1-amine (CID 19028834) is N-benzyl-3-[4-(4-chlorophenyl)-1,3-dihydroisochromen-4-yl]propan-1-amine.
What is the SMILES notation for N-benzyl-3-[4-(4-chlorophenyl)-1,3-dihydroisochromen-4-yl]propan-1-amine?
The canonical SMILES for N-benzyl-3-[4-(4-chlorophenyl)-1,3-dihydroisochromen-4-yl]propan-1-amine is Clc1ccc(C2(CCCNCc3ccccc3)COCc3ccccc32)cc1.
What is the InChIKey of N-benzyl-3-[4-(4-chlorophenyl)-1,3-dihydroisochromen-4-yl]propan-1-amine?
The InChIKey is OMFZWDAQJVRPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClNO/c26-23-13-11-22(12-14-23)25(19-28-18-21-9-4-5-10-24(21)25)15-6-16-27-17-20-7-2-1-3-8-20/h1-5,7-14,27H,6,15-19H2.
What are the key properties of N-benzyl-3-[4-(4-chlorophenyl)-1,3-dihydroisochromen-4-yl]propan-1-amine?
N-benzyl-3-[4-(4-chlorophenyl)-1,3-dihydroisochromen-4-yl]propan-1-amine has a molecular weight of 391.94 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[4-(4-chlorophenyl)-1,3-dihydroisochromen-4-yl]propan-1-amine is sourced from PubChem (CID 19028834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).