N',N'-dimethyl-N-[3-(2-phenylethenyl)isoquinolin-1-yl]propane-1,3-diamine

C22H25N3 — CID 58017063

IUPACN',N'-dimethyl-N-[3-(2-phenylethenyl)isoquinolin-1-yl]propane-1,3-diamine
SMILESCN(C)CCCNc1nc(C=Cc2ccccc2)cc2ccccc12
InChIInChI=1S/C22H25N3/c1-25(2)16-8-15-23-22-21-12-7-6-11-19(21)17-20(24-22)14-13-18-9-4-3-5-10-18/h3-7,9-14,17H,8,15-16H2,1-2H3,(H,23,24)
InChIKeyVZULDCXYIQXBIR-UHFFFAOYSA-N
MW331.46 g/mol
LogP4.77
Rot. Bonds7

About N',N'-dimethyl-N-[3-(2-phenylethenyl)isoquinolin-1-yl]propane-1,3-diamine

N',N'-dimethyl-N-[3-(2-phenylethenyl)isoquinolin-1-yl]propane-1,3-diamine (PubChem CID 58017063) has the molecular formula C22H25N3 and a molecular weight of 331.46 g/mol. Its IUPAC name is N',N'-dimethyl-N-[3-(2-phenylethenyl)isoquinolin-1-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN',N'-dimethyl-N-[3-(2-phenylethenyl)isoquinolin-1-yl]propane-1,3-diamine
PubChem CID58017063
Molecular FormulaC22H25N3
Molecular Weight331.46 g/mol
Exact Mass331.20
IUPAC NameN',N'-dimethyl-N-[3-(2-phenylethenyl)isoquinolin-1-yl]propane-1,3-diamine
SMILESCN(C)CCCNc1nc(C=Cc2ccccc2)cc2ccccc12
InChIInChI=1S/C22H25N3/c1-25(2)16-8-15-23-22-21-12-7-6-11-19(21)17-20(24-22)14-13-18-9-4-3-5-10-18/h3-7,9-14,17H,8,15-16H2,1-2H3,(H,23,24)
InChIKeyVZULDCXYIQXBIR-UHFFFAOYSA-N
XLogP4.77
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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',N'-dimethyl-N-[3-(2-phenylethenyl)isoquinolin-1-yl]propane-1,3-diamine?
The IUPAC name of N',N'-dimethyl-N-[3-(2-phenylethenyl)isoquinolin-1-yl]propane-1,3-diamine (CID 58017063) is N',N'-dimethyl-N-[3-(2-phenylethenyl)isoquinolin-1-yl]propane-1,3-diamine.
What is the SMILES notation for N',N'-dimethyl-N-[3-(2-phenylethenyl)isoquinolin-1-yl]propane-1,3-diamine?
The canonical SMILES for N',N'-dimethyl-N-[3-(2-phenylethenyl)isoquinolin-1-yl]propane-1,3-diamine is CN(C)CCCNc1nc(C=Cc2ccccc2)cc2ccccc12.
What is the InChIKey of N',N'-dimethyl-N-[3-(2-phenylethenyl)isoquinolin-1-yl]propane-1,3-diamine?
The InChIKey is VZULDCXYIQXBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3/c1-25(2)16-8-15-23-22-21-12-7-6-11-19(21)17-20(24-22)14-13-18-9-4-3-5-10-18/h3-7,9-14,17H,8,15-16H2,1-2H3,(H,23,24).
What are the key properties of N',N'-dimethyl-N-[3-(2-phenylethenyl)isoquinolin-1-yl]propane-1,3-diamine?
N',N'-dimethyl-N-[3-(2-phenylethenyl)isoquinolin-1-yl]propane-1,3-diamine has a molecular weight of 331.46 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-N-[3-(2-phenylethenyl)isoquinolin-1-yl]propane-1,3-diamine is sourced from PubChem (CID 58017063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).