1-N-[(1-methylimidazol-2-yl)methyl]isoquinoline-1,8-diamine

C14H15N5 — CID 82569926

IUPAC1-N-[(1-methylimidazol-2-yl)methyl]isoquinoline-1,8-diamine
SMILESCn1ccnc1CNc1nccc2cccc(N)c12
InChIInChI=1S/C14H15N5/c1-19-8-7-16-12(19)9-18-14-13-10(5-6-17-14)3-2-4-11(13)15/h2-8H,9,15H2,1H3,(H,17,18)
InChIKeyJMTXVKOIYBSOQZ-UHFFFAOYSA-N
MW253.31 g/mol
LogP2.16
Rot. Bonds3

About 1-N-[(1-methylimidazol-2-yl)methyl]isoquinoline-1,8-diamine

1-N-[(1-methylimidazol-2-yl)methyl]isoquinoline-1,8-diamine (PubChem CID 82569926) has the molecular formula C14H15N5 and a molecular weight of 253.31 g/mol. Its IUPAC name is 1-N-[(1-methylimidazol-2-yl)methyl]isoquinoline-1,8-diamine.

Molecular Properties

Compound Name1-N-[(1-methylimidazol-2-yl)methyl]isoquinoline-1,8-diamine
PubChem CID82569926
Molecular FormulaC14H15N5
Molecular Weight253.31 g/mol
Exact Mass253.13
IUPAC Name1-N-[(1-methylimidazol-2-yl)methyl]isoquinoline-1,8-diamine
SMILESCn1ccnc1CNc1nccc2cccc(N)c12
InChIInChI=1S/C14H15N5/c1-19-8-7-16-12(19)9-18-14-13-10(5-6-17-14)3-2-4-11(13)15/h2-8H,9,15H2,1H3,(H,17,18)
InChIKeyJMTXVKOIYBSOQZ-UHFFFAOYSA-N
XLogP2.16
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(pyridin-4-ylmethyl)isoquinoline-1,8-diamine
CID 82569920
6-methoxy-2-N-[(1-methylimidazol-2-yl)methyl]pyridine-2,3-diamine
CID 115320795
6-hydrazinyl-N-[(1-methylimidazol-2-yl)methyl]pyridin-2-amine
CID 80913707
1-N-tert-butylisoquinoline-1,8-diamine
CID 82569878
N-[(1-methylimidazol-2-yl)methyl]naphthalen-1-amine
CID 43087970
3-methyl-N-[(1-methylimidazol-2-yl)methyl]pyrazin-2-amine
CID 83062959
1-N-(3-methoxypropyl)isoquinoline-1,8-diamine
CID 82569893
5-methoxy-N-[(1-methylimidazol-2-yl)methyl]isoquinolin-1-amine
CID 106538538
5-amino-6-[(1-methylimidazol-2-yl)methylamino]pyridine-2-carboxamide
CID 114406596
5-bromo-2-N-[(1-methylimidazol-2-yl)methyl]pyridine-2,3-diamine
CID 63293701
2-N-methyl-6-N-[(1-methylimidazol-2-yl)methyl]pyridine-2,6-diamine
CID 80829255

Frequently Asked Questions

What is the IUPAC name of 1-N-[(1-methylimidazol-2-yl)methyl]isoquinoline-1,8-diamine?
The IUPAC name of 1-N-[(1-methylimidazol-2-yl)methyl]isoquinoline-1,8-diamine (CID 82569926) is 1-N-[(1-methylimidazol-2-yl)methyl]isoquinoline-1,8-diamine.
What is the SMILES notation for 1-N-[(1-methylimidazol-2-yl)methyl]isoquinoline-1,8-diamine?
The canonical SMILES for 1-N-[(1-methylimidazol-2-yl)methyl]isoquinoline-1,8-diamine is Cn1ccnc1CNc1nccc2cccc(N)c12.
What is the InChIKey of 1-N-[(1-methylimidazol-2-yl)methyl]isoquinoline-1,8-diamine?
The InChIKey is JMTXVKOIYBSOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5/c1-19-8-7-16-12(19)9-18-14-13-10(5-6-17-14)3-2-4-11(13)15/h2-8H,9,15H2,1H3,(H,17,18).
What are the key properties of 1-N-[(1-methylimidazol-2-yl)methyl]isoquinoline-1,8-diamine?
1-N-[(1-methylimidazol-2-yl)methyl]isoquinoline-1,8-diamine has a molecular weight of 253.31 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(1-methylimidazol-2-yl)methyl]isoquinoline-1,8-diamine is sourced from PubChem (CID 82569926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).