4-imidazol-1-yl-N-(isoquinolin-4-ylmethyl)butan-1-amine

C17H20N4 — CID 115748322

IUPAC4-imidazol-1-yl-N-(isoquinolin-4-ylmethyl)butan-1-amine
SMILESc1ccc2c(CNCCCCn3ccnc3)cncc2c1
InChIInChI=1S/C17H20N4/c1-2-6-17-15(5-1)11-20-13-16(17)12-18-7-3-4-9-21-10-8-19-14-21/h1-2,5-6,8,10-11,13-14,18H,3-4,7,9,12H2
InChIKeyITCQWGCZOCGSEF-UHFFFAOYSA-N
MW280.38 g/mol
LogP3.00
Rot. Bonds7

About 4-imidazol-1-yl-N-(isoquinolin-4-ylmethyl)butan-1-amine

4-imidazol-1-yl-N-(isoquinolin-4-ylmethyl)butan-1-amine (PubChem CID 115748322) has the molecular formula C17H20N4 and a molecular weight of 280.38 g/mol. Its IUPAC name is 4-imidazol-1-yl-N-(isoquinolin-4-ylmethyl)butan-1-amine.

Molecular Properties

Compound Name4-imidazol-1-yl-N-(isoquinolin-4-ylmethyl)butan-1-amine
PubChem CID115748322
Molecular FormulaC17H20N4
Molecular Weight280.38 g/mol
Exact Mass280.17
IUPAC Name4-imidazol-1-yl-N-(isoquinolin-4-ylmethyl)butan-1-amine
SMILESc1ccc2c(CNCCCCn3ccnc3)cncc2c1
InChIInChI=1S/C17H20N4/c1-2-6-17-15(5-1)11-20-13-16(17)12-18-7-3-4-9-21-10-8-19-14-21/h1-2,5-6,8,10-11,13-14,18H,3-4,7,9,12H2
InChIKeyITCQWGCZOCGSEF-UHFFFAOYSA-N
XLogP3.00
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.38
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-imidazol-1-yl-N-(isoquinolin-4-ylmethyl)butan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(isoquinolin-4-ylmethyl)-3-pyrazol-1-ylpropan-1-amine
CID 115748244
3-imidazol-1-yl-N-(quinolin-4-ylmethyl)propan-1-amine
CID 63850210
4-imidazol-1-yl-N-(naphthalen-2-ylmethyl)butan-1-amine
CID 61071099
N-(furan-2-ylmethyl)-4-imidazol-1-ylbutan-1-amine
CID 61067392
N-[(2-ethenylphenyl)methyl]-3-imidazol-1-ylpropan-1-amine
CID 168665221
3-imidazol-1-yl-N-[(2-methylphenyl)methyl]propan-1-amine;oxalic acid
CID 17052939
3-imidazol-1-yl-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)propan-1-amine
CID 59506750
N-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]-2-naphthalen-1-ylacetamide
CID 51162140
4-imidazol-1-yl-N-[(2-prop-2-ynoxyphenyl)methyl]butan-1-amine
CID 61070537
3-(isoquinolin-4-ylmethylamino)propanoic acid
CID 104503840
4-imidazol-1-yl-N-[(4-methoxyphenyl)methyl]butan-1-amine
CID 61069437
3-butoxy-N-(isoquinolin-4-ylmethyl)propan-1-amine
CID 115748161

Frequently Asked Questions

What is the IUPAC name of 4-imidazol-1-yl-N-(isoquinolin-4-ylmethyl)butan-1-amine?
The IUPAC name of 4-imidazol-1-yl-N-(isoquinolin-4-ylmethyl)butan-1-amine (CID 115748322) is 4-imidazol-1-yl-N-(isoquinolin-4-ylmethyl)butan-1-amine.
What is the SMILES notation for 4-imidazol-1-yl-N-(isoquinolin-4-ylmethyl)butan-1-amine?
The canonical SMILES for 4-imidazol-1-yl-N-(isoquinolin-4-ylmethyl)butan-1-amine is c1ccc2c(CNCCCCn3ccnc3)cncc2c1.
What is the InChIKey of 4-imidazol-1-yl-N-(isoquinolin-4-ylmethyl)butan-1-amine?
The InChIKey is ITCQWGCZOCGSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4/c1-2-6-17-15(5-1)11-20-13-16(17)12-18-7-3-4-9-21-10-8-19-14-21/h1-2,5-6,8,10-11,13-14,18H,3-4,7,9,12H2.
What are the key properties of 4-imidazol-1-yl-N-(isoquinolin-4-ylmethyl)butan-1-amine?
4-imidazol-1-yl-N-(isoquinolin-4-ylmethyl)butan-1-amine has a molecular weight of 280.38 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-imidazol-1-yl-N-(isoquinolin-4-ylmethyl)butan-1-amine is sourced from PubChem (CID 115748322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).