5-N-benzyl-5-N,3-dimethylisoquinoline-5,8-diamine

C18H19N3 — CID 102712904

IUPAC5-N-benzyl-5-N,3-dimethylisoquinoline-5,8-diamine
SMILESCc1cc2c(N(C)Cc3ccccc3)ccc(N)c2cn1
InChIInChI=1S/C18H19N3/c1-13-10-15-16(11-20-13)17(19)8-9-18(15)21(2)12-14-6-4-3-5-7-14/h3-11H,12,19H2,1-2H3
InChIKeyJLWRSUVIRJXNPU-UHFFFAOYSA-N
MW277.37 g/mol
LogP3.76
Rot. Bonds3

About 5-N-benzyl-5-N,3-dimethylisoquinoline-5,8-diamine

5-N-benzyl-5-N,3-dimethylisoquinoline-5,8-diamine (PubChem CID 102712904) has the molecular formula C18H19N3 and a molecular weight of 277.37 g/mol. Its IUPAC name is 5-N-benzyl-5-N,3-dimethylisoquinoline-5,8-diamine.

Molecular Properties

Compound Name5-N-benzyl-5-N,3-dimethylisoquinoline-5,8-diamine
PubChem CID102712904
Molecular FormulaC18H19N3
Molecular Weight277.37 g/mol
Exact Mass277.16
IUPAC Name5-N-benzyl-5-N,3-dimethylisoquinoline-5,8-diamine
SMILESCc1cc2c(N(C)Cc3ccccc3)ccc(N)c2cn1
InChIInChI=1S/C18H19N3/c1-13-10-15-16(11-20-13)17(19)8-9-18(15)21(2)12-14-6-4-3-5-7-14/h3-11H,12,19H2,1-2H3
InChIKeyJLWRSUVIRJXNPU-UHFFFAOYSA-N
XLogP3.76
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-N-benzyl-5-N,3-dimethylisoquinoline-5,8-diamine?
The IUPAC name of 5-N-benzyl-5-N,3-dimethylisoquinoline-5,8-diamine (CID 102712904) is 5-N-benzyl-5-N,3-dimethylisoquinoline-5,8-diamine.
What is the SMILES notation for 5-N-benzyl-5-N,3-dimethylisoquinoline-5,8-diamine?
The canonical SMILES for 5-N-benzyl-5-N,3-dimethylisoquinoline-5,8-diamine is Cc1cc2c(N(C)Cc3ccccc3)ccc(N)c2cn1.
What is the InChIKey of 5-N-benzyl-5-N,3-dimethylisoquinoline-5,8-diamine?
The InChIKey is JLWRSUVIRJXNPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3/c1-13-10-15-16(11-20-13)17(19)8-9-18(15)21(2)12-14-6-4-3-5-7-14/h3-11H,12,19H2,1-2H3.
What are the key properties of 5-N-benzyl-5-N,3-dimethylisoquinoline-5,8-diamine?
5-N-benzyl-5-N,3-dimethylisoquinoline-5,8-diamine has a molecular weight of 277.37 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-benzyl-5-N,3-dimethylisoquinoline-5,8-diamine is sourced from PubChem (CID 102712904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).