N-(isoquinolin-4-ylmethyl)pent-4-en-2-amine

C15H18N2 — CID 115748456

IUPACN-(isoquinolin-4-ylmethyl)pent-4-en-2-amine
SMILESC=CCC(C)NCc1cncc2ccccc12
InChIInChI=1S/C15H18N2/c1-3-6-12(2)17-11-14-10-16-9-13-7-4-5-8-15(13)14/h3-5,7-10,12,17H,1,6,11H2,2H3
InChIKeyPFVMFDFWSSAIOJ-UHFFFAOYSA-N
MW226.32 g/mol
LogP3.29
Rot. Bonds5

About N-(isoquinolin-4-ylmethyl)pent-4-en-2-amine

N-(isoquinolin-4-ylmethyl)pent-4-en-2-amine (PubChem CID 115748456) has the molecular formula C15H18N2 and a molecular weight of 226.32 g/mol. Its IUPAC name is N-(isoquinolin-4-ylmethyl)pent-4-en-2-amine.

Molecular Properties

Compound NameN-(isoquinolin-4-ylmethyl)pent-4-en-2-amine
PubChem CID115748456
Molecular FormulaC15H18N2
Molecular Weight226.32 g/mol
Exact Mass226.15
IUPAC NameN-(isoquinolin-4-ylmethyl)pent-4-en-2-amine
SMILESC=CCC(C)NCc1cncc2ccccc12
InChIInChI=1S/C15H18N2/c1-3-6-12(2)17-11-14-10-16-9-13-7-4-5-8-15(13)14/h3-5,7-10,12,17H,1,6,11H2,2H3
InChIKeyPFVMFDFWSSAIOJ-UHFFFAOYSA-N
XLogP3.29
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(isoquinolin-4-ylmethyl)-4-methylsulfinylbutan-2-amine
CID 115748527
(1R)-N-(isoquinolin-4-ylmethyl)-1-pyridin-4-ylethanamine
CID 104503981
(1R)-N-(isoquinolin-4-ylmethyl)-1-(4-methylphenyl)ethanamine
CID 104503955
N-(isoquinolin-4-ylmethyl)-1-(5-methyl-1,3-thiazol-2-yl)ethanamine
CID 115908048
N-(1-benzothiophen-3-ylmethyl)pent-4-en-2-amine
CID 115633123
N-ethyl-1-isoquinolin-4-ylbut-3-en-1-amine
CID 116660847
1-isoquinolin-4-yl-N-[(1-propan-2-ylcyclopropyl)methyl]methanamine
CID 103823588
N-(isoquinolin-4-ylmethyl)-2-phenylpropan-1-amine
CID 115748187
N-[(2-propan-2-yloxyphenyl)methyl]pent-4-en-2-amine
CID 115633108
N-(isoquinolin-4-ylmethyl)-1-thiophen-2-ylpropan-1-amine
CID 115904955
2-but-3-enoxy-N-(isoquinolin-4-ylmethyl)ethanamine
CID 103854346
N-(isoquinolin-4-ylmethyl)-5-methylhexan-1-amine
CID 115748477

Frequently Asked Questions

What is the IUPAC name of N-(isoquinolin-4-ylmethyl)pent-4-en-2-amine?
The IUPAC name of N-(isoquinolin-4-ylmethyl)pent-4-en-2-amine (CID 115748456) is N-(isoquinolin-4-ylmethyl)pent-4-en-2-amine.
What is the SMILES notation for N-(isoquinolin-4-ylmethyl)pent-4-en-2-amine?
The canonical SMILES for N-(isoquinolin-4-ylmethyl)pent-4-en-2-amine is C=CCC(C)NCc1cncc2ccccc12.
What is the InChIKey of N-(isoquinolin-4-ylmethyl)pent-4-en-2-amine?
The InChIKey is PFVMFDFWSSAIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2/c1-3-6-12(2)17-11-14-10-16-9-13-7-4-5-8-15(13)14/h3-5,7-10,12,17H,1,6,11H2,2H3.
What are the key properties of N-(isoquinolin-4-ylmethyl)pent-4-en-2-amine?
N-(isoquinolin-4-ylmethyl)pent-4-en-2-amine has a molecular weight of 226.32 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(isoquinolin-4-ylmethyl)pent-4-en-2-amine is sourced from PubChem (CID 115748456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).