N-[(1-imidazol-1-ylisoquinolin-4-yl)methyl]propan-1-amine

C16H18N4 — CID 106777122

IUPACN-[(1-imidazol-1-ylisoquinolin-4-yl)methyl]propan-1-amine
SMILESCCCNCc1cnc(-n2ccnc2)c2ccccc12
InChIInChI=1S/C16H18N4/c1-2-7-17-10-13-11-19-16(20-9-8-18-12-20)15-6-4-3-5-14(13)15/h3-6,8-9,11-12,17H,2,7,10H2,1H3
InChIKeyJQADBHMTPQLPGR-UHFFFAOYSA-N
MW266.35 g/mol
LogP2.92
Rot. Bonds5

About N-[(1-imidazol-1-ylisoquinolin-4-yl)methyl]propan-1-amine

N-[(1-imidazol-1-ylisoquinolin-4-yl)methyl]propan-1-amine (PubChem CID 106777122) has the molecular formula C16H18N4 and a molecular weight of 266.35 g/mol. Its IUPAC name is N-[(1-imidazol-1-ylisoquinolin-4-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(1-imidazol-1-ylisoquinolin-4-yl)methyl]propan-1-amine
PubChem CID106777122
Molecular FormulaC16H18N4
Molecular Weight266.35 g/mol
Exact Mass266.15
IUPAC NameN-[(1-imidazol-1-ylisoquinolin-4-yl)methyl]propan-1-amine
SMILESCCCNCc1cnc(-n2ccnc2)c2ccccc12
InChIInChI=1S/C16H18N4/c1-2-7-17-10-13-11-19-16(20-9-8-18-12-20)15-6-4-3-5-14(13)15/h3-6,8-9,11-12,17H,2,7,10H2,1H3
InChIKeyJQADBHMTPQLPGR-UHFFFAOYSA-N
XLogP2.92
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.35
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(1-imidazol-1-ylisoquinolin-4-yl)methyl]propan-1-amine?
The IUPAC name of N-[(1-imidazol-1-ylisoquinolin-4-yl)methyl]propan-1-amine (CID 106777122) is N-[(1-imidazol-1-ylisoquinolin-4-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(1-imidazol-1-ylisoquinolin-4-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(1-imidazol-1-ylisoquinolin-4-yl)methyl]propan-1-amine is CCCNCc1cnc(-n2ccnc2)c2ccccc12.
What is the InChIKey of N-[(1-imidazol-1-ylisoquinolin-4-yl)methyl]propan-1-amine?
The InChIKey is JQADBHMTPQLPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4/c1-2-7-17-10-13-11-19-16(20-9-8-18-12-20)15-6-4-3-5-14(13)15/h3-6,8-9,11-12,17H,2,7,10H2,1H3.
What are the key properties of N-[(1-imidazol-1-ylisoquinolin-4-yl)methyl]propan-1-amine?
N-[(1-imidazol-1-ylisoquinolin-4-yl)methyl]propan-1-amine has a molecular weight of 266.35 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-imidazol-1-ylisoquinolin-4-yl)methyl]propan-1-amine is sourced from PubChem (CID 106777122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).