1-N-(pyridin-4-ylmethyl)isoquinoline-1,8-diamine

C15H14N4 — CID 82569920

IUPAC1-N-(pyridin-4-ylmethyl)isoquinoline-1,8-diamine
SMILESNc1cccc2ccnc(NCc3ccncc3)c12
InChIInChI=1S/C15H14N4/c16-13-3-1-2-12-6-9-18-15(14(12)13)19-10-11-4-7-17-8-5-11/h1-9H,10,16H2,(H,18,19)
InChIKeyYDZAAAYUHCFTCC-UHFFFAOYSA-N
MW250.31 g/mol
LogP2.82
Rot. Bonds3

About 1-N-(pyridin-4-ylmethyl)isoquinoline-1,8-diamine

1-N-(pyridin-4-ylmethyl)isoquinoline-1,8-diamine (PubChem CID 82569920) has the molecular formula C15H14N4 and a molecular weight of 250.31 g/mol. Its IUPAC name is 1-N-(pyridin-4-ylmethyl)isoquinoline-1,8-diamine.

Molecular Properties

Compound Name1-N-(pyridin-4-ylmethyl)isoquinoline-1,8-diamine
PubChem CID82569920
Molecular FormulaC15H14N4
Molecular Weight250.31 g/mol
Exact Mass250.12
IUPAC Name1-N-(pyridin-4-ylmethyl)isoquinoline-1,8-diamine
SMILESNc1cccc2ccnc(NCc3ccncc3)c12
InChIInChI=1S/C15H14N4/c16-13-3-1-2-12-6-9-18-15(14(12)13)19-10-11-4-7-17-8-5-11/h1-9H,10,16H2,(H,18,19)
InChIKeyYDZAAAYUHCFTCC-UHFFFAOYSA-N
XLogP2.82
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.31
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-N-ethylisoquinoline-1,8-diamine
CID 82569868
1-N-[(1-methylimidazol-2-yl)methyl]isoquinoline-1,8-diamine
CID 82569926
1-N-tert-butylisoquinoline-1,8-diamine
CID 82569878
1-N-(pyridin-4-ylmethyl)isoquinoline-1,7-diamine
CID 82570100
1-N-(3-methoxypropyl)isoquinoline-1,8-diamine
CID 82569893
2-N-(pyridin-4-ylmethyl)benzene-1,2-diamine
CID 14125891
6-methyl-2-N-(pyridin-4-ylmethyl)pyridine-2,3-diamine
CID 79021830
1-N-(2-fluorophenyl)isoquinoline-1,8-diamine
CID 82569923
3-methyl-N-(pyridin-4-ylmethyl)pyrazin-2-amine
CID 83063577
3-ethoxy-2-N-(pyridin-4-ylmethyl)benzene-1,2-diamine
CID 164861660
7-methoxy-N-(pyridin-4-ylmethyl)isoquinolin-1-amine
CID 106537423
2-N-[(3-chlorophenyl)methyl]pyridine-2,3-diamine
CID 62537408

Frequently Asked Questions

What is the IUPAC name of 1-N-(pyridin-4-ylmethyl)isoquinoline-1,8-diamine?
The IUPAC name of 1-N-(pyridin-4-ylmethyl)isoquinoline-1,8-diamine (CID 82569920) is 1-N-(pyridin-4-ylmethyl)isoquinoline-1,8-diamine.
What is the SMILES notation for 1-N-(pyridin-4-ylmethyl)isoquinoline-1,8-diamine?
The canonical SMILES for 1-N-(pyridin-4-ylmethyl)isoquinoline-1,8-diamine is Nc1cccc2ccnc(NCc3ccncc3)c12.
What is the InChIKey of 1-N-(pyridin-4-ylmethyl)isoquinoline-1,8-diamine?
The InChIKey is YDZAAAYUHCFTCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4/c16-13-3-1-2-12-6-9-18-15(14(12)13)19-10-11-4-7-17-8-5-11/h1-9H,10,16H2,(H,18,19).
What are the key properties of 1-N-(pyridin-4-ylmethyl)isoquinoline-1,8-diamine?
1-N-(pyridin-4-ylmethyl)isoquinoline-1,8-diamine has a molecular weight of 250.31 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(pyridin-4-ylmethyl)isoquinoline-1,8-diamine is sourced from PubChem (CID 82569920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).