1-tert-butyl-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]guanidine

C17H28N4 — CID 111067324

IUPAC1-tert-butyl-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]guanidine
SMILESCC(C/N=C(\N)NC(C)(C)C)N1CCc2ccccc2C1
InChIInChI=1S/C17H28N4/c1-13(11-19-16(18)20-17(2,3)4)21-10-9-14-7-5-6-8-15(14)12-21/h5-8,13H,9-12H2,1-4H3,(H3,18,19,20)
InChIKeyUIOSTICPACFNQF-UHFFFAOYSA-N
MW288.44 g/mol
LogP2.14
Rot. Bonds3

About 1-tert-butyl-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]guanidine

1-tert-butyl-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]guanidine (PubChem CID 111067324) has the molecular formula C17H28N4 and a molecular weight of 288.44 g/mol. Its IUPAC name is 1-tert-butyl-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]guanidine.

Molecular Properties

Compound Name1-tert-butyl-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]guanidine
PubChem CID111067324
Molecular FormulaC17H28N4
Molecular Weight288.44 g/mol
Exact Mass288.23
IUPAC Name1-tert-butyl-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]guanidine
SMILESCC(C/N=C(\N)NC(C)(C)C)N1CCc2ccccc2C1
InChIInChI=1S/C17H28N4/c1-13(11-19-16(18)20-17(2,3)4)21-10-9-14-7-5-6-8-15(14)12-21/h5-8,13H,9-12H2,1-4H3,(H3,18,19,20)
InChIKeyUIOSTICPACFNQF-UHFFFAOYSA-N
XLogP2.14
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-phenylguanidine;hydroiodide
CID 110926321
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(3,5-dimethylphenyl)guanidine
CID 111067320
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111067307
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(2,5-dimethoxyphenyl)guanidine
CID 111067352
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111067338
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methylpropan-2-amine
CID 55070081
1-butan-2-yl-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]guanidine;hydroiodide
CID 110919848
2-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-amine
CID 16641863
1-tert-butyl-2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]guanidine;hydroiodide
CID 111811099
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-(2-methoxyphenyl)guanidine
CID 111056121
2-[2-(4-methylpiperazin-1-yl)propyl]-1-phenylguanidine;hydroiodide
CID 110935137
1-tert-butyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111029760

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]guanidine?
The IUPAC name of 1-tert-butyl-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]guanidine (CID 111067324) is 1-tert-butyl-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]guanidine.
What is the SMILES notation for 1-tert-butyl-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]guanidine?
The canonical SMILES for 1-tert-butyl-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]guanidine is CC(C/N=C(\N)NC(C)(C)C)N1CCc2ccccc2C1.
What is the InChIKey of 1-tert-butyl-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]guanidine?
The InChIKey is UIOSTICPACFNQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4/c1-13(11-19-16(18)20-17(2,3)4)21-10-9-14-7-5-6-8-15(14)12-21/h5-8,13H,9-12H2,1-4H3,(H3,18,19,20).
What are the key properties of 1-tert-butyl-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]guanidine?
1-tert-butyl-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]guanidine has a molecular weight of 288.44 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]guanidine is sourced from PubChem (CID 111067324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).