1-N-(isoquinolin-6-ylmethyl)-4-N,4-N-dimethylbenzene-1,4-diamine

C18H19N3 — CID 107037855

IUPAC1-N-(isoquinolin-6-ylmethyl)-4-N,4-N-dimethylbenzene-1,4-diamine
SMILESCN(C)c1ccc(NCc2ccc3cnccc3c2)cc1
InChIInChI=1S/C18H19N3/c1-21(2)18-7-5-17(6-8-18)20-12-14-3-4-16-13-19-10-9-15(16)11-14/h3-11,13,20H,12H2,1-2H3
InChIKeyNBPJARODMGVECI-UHFFFAOYSA-N
MW277.37 g/mol
LogP3.91
Rot. Bonds4

About 1-N-(isoquinolin-6-ylmethyl)-4-N,4-N-dimethylbenzene-1,4-diamine

1-N-(isoquinolin-6-ylmethyl)-4-N,4-N-dimethylbenzene-1,4-diamine (PubChem CID 107037855) has the molecular formula C18H19N3 and a molecular weight of 277.37 g/mol. Its IUPAC name is 1-N-(isoquinolin-6-ylmethyl)-4-N,4-N-dimethylbenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-(isoquinolin-6-ylmethyl)-4-N,4-N-dimethylbenzene-1,4-diamine
PubChem CID107037855
Molecular FormulaC18H19N3
Molecular Weight277.37 g/mol
Exact Mass277.16
IUPAC Name1-N-(isoquinolin-6-ylmethyl)-4-N,4-N-dimethylbenzene-1,4-diamine
SMILESCN(C)c1ccc(NCc2ccc3cnccc3c2)cc1
InChIInChI=1S/C18H19N3/c1-21(2)18-7-5-17(6-8-18)20-12-14-3-4-16-13-19-10-9-15(16)11-14/h3-11,13,20H,12H2,1-2H3
InChIKeyNBPJARODMGVECI-UHFFFAOYSA-N
XLogP3.91
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-N-(isoquinolin-6-ylmethyl)-2-N,2-N-dimethylpyridine-2,5-diamine
CID 107037893
3,5-difluoro-N-(isoquinolin-6-ylmethyl)aniline
CID 107037597
N-(isoquinolin-6-ylmethyl)-3-methoxyaniline
CID 107037607
4-bromo-N-(isoquinolin-6-ylmethyl)-3-methoxyaniline
CID 107038810
2,6-dichloro-4-(isoquinolin-6-ylmethylamino)phenol
CID 107679519
4-[(4-methoxyanilino)methyl]-N,N-dimethylaniline
CID 855075
N-(isoquinolin-6-ylmethyl)-2,4-dimethylaniline
CID 107037421
N-(isoquinolin-6-ylmethyl)-1-pyridin-4-ylmethanamine
CID 107037686
1-N-[(4-ethylphenyl)methyl]-4-N,4-N-dimethylbenzene-1,4-diamine
CID 927227
2,4,5-trichloro-N-(isoquinolin-6-ylmethyl)aniline
CID 107037484
2,4,5-trifluoro-N-(isoquinolin-6-ylmethyl)aniline
CID 107038325
1-N-(isoquinolin-6-ylmethyl)-2-N,2-N,4-trimethylpentane-1,2-diamine
CID 107037727

Frequently Asked Questions

What is the IUPAC name of 1-N-(isoquinolin-6-ylmethyl)-4-N,4-N-dimethylbenzene-1,4-diamine?
The IUPAC name of 1-N-(isoquinolin-6-ylmethyl)-4-N,4-N-dimethylbenzene-1,4-diamine (CID 107037855) is 1-N-(isoquinolin-6-ylmethyl)-4-N,4-N-dimethylbenzene-1,4-diamine.
What is the SMILES notation for 1-N-(isoquinolin-6-ylmethyl)-4-N,4-N-dimethylbenzene-1,4-diamine?
The canonical SMILES for 1-N-(isoquinolin-6-ylmethyl)-4-N,4-N-dimethylbenzene-1,4-diamine is CN(C)c1ccc(NCc2ccc3cnccc3c2)cc1.
What is the InChIKey of 1-N-(isoquinolin-6-ylmethyl)-4-N,4-N-dimethylbenzene-1,4-diamine?
The InChIKey is NBPJARODMGVECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3/c1-21(2)18-7-5-17(6-8-18)20-12-14-3-4-16-13-19-10-9-15(16)11-14/h3-11,13,20H,12H2,1-2H3.
What are the key properties of 1-N-(isoquinolin-6-ylmethyl)-4-N,4-N-dimethylbenzene-1,4-diamine?
1-N-(isoquinolin-6-ylmethyl)-4-N,4-N-dimethylbenzene-1,4-diamine has a molecular weight of 277.37 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(isoquinolin-6-ylmethyl)-4-N,4-N-dimethylbenzene-1,4-diamine is sourced from PubChem (CID 107037855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).