2-(4-phenylbutan-2-yl)-3,4-dihydro-1H-isoquinolin-8-amine

C19H24N2 — CID 114522154

IUPAC2-(4-phenylbutan-2-yl)-3,4-dihydro-1H-isoquinolin-8-amine
SMILESCC(CCc1ccccc1)N1CCc2cccc(N)c2C1
InChIInChI=1S/C19H24N2/c1-15(10-11-16-6-3-2-4-7-16)21-13-12-17-8-5-9-19(20)18(17)14-21/h2-9,15H,10-14,20H2,1H3
InChIKeyXMIKGQCHJQZKTG-UHFFFAOYSA-N
MW280.42 g/mol
LogP3.65
Rot. Bonds4

About 2-(4-phenylbutan-2-yl)-3,4-dihydro-1H-isoquinolin-8-amine

2-(4-phenylbutan-2-yl)-3,4-dihydro-1H-isoquinolin-8-amine (PubChem CID 114522154) has the molecular formula C19H24N2 and a molecular weight of 280.42 g/mol. Its IUPAC name is 2-(4-phenylbutan-2-yl)-3,4-dihydro-1H-isoquinolin-8-amine.

Molecular Properties

Compound Name2-(4-phenylbutan-2-yl)-3,4-dihydro-1H-isoquinolin-8-amine
PubChem CID114522154
Molecular FormulaC19H24N2
Molecular Weight280.42 g/mol
Exact Mass280.19
IUPAC Name2-(4-phenylbutan-2-yl)-3,4-dihydro-1H-isoquinolin-8-amine
SMILESCC(CCc1ccccc1)N1CCc2cccc(N)c2C1
InChIInChI=1S/C19H24N2/c1-15(10-11-16-6-3-2-4-7-16)21-13-12-17-8-5-9-19(20)18(17)14-21/h2-9,15H,10-14,20H2,1H3
InChIKeyXMIKGQCHJQZKTG-UHFFFAOYSA-N
XLogP3.65
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.42
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-phenylbutan-2-yl)-3,4-dihydro-1H-isoquinolin-8-amine?
The IUPAC name of 2-(4-phenylbutan-2-yl)-3,4-dihydro-1H-isoquinolin-8-amine (CID 114522154) is 2-(4-phenylbutan-2-yl)-3,4-dihydro-1H-isoquinolin-8-amine.
What is the SMILES notation for 2-(4-phenylbutan-2-yl)-3,4-dihydro-1H-isoquinolin-8-amine?
The canonical SMILES for 2-(4-phenylbutan-2-yl)-3,4-dihydro-1H-isoquinolin-8-amine is CC(CCc1ccccc1)N1CCc2cccc(N)c2C1.
What is the InChIKey of 2-(4-phenylbutan-2-yl)-3,4-dihydro-1H-isoquinolin-8-amine?
The InChIKey is XMIKGQCHJQZKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2/c1-15(10-11-16-6-3-2-4-7-16)21-13-12-17-8-5-9-19(20)18(17)14-21/h2-9,15H,10-14,20H2,1H3.
What are the key properties of 2-(4-phenylbutan-2-yl)-3,4-dihydro-1H-isoquinolin-8-amine?
2-(4-phenylbutan-2-yl)-3,4-dihydro-1H-isoquinolin-8-amine has a molecular weight of 280.42 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenylbutan-2-yl)-3,4-dihydro-1H-isoquinolin-8-amine is sourced from PubChem (CID 114522154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).