N-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methyl]propan-1-amine

C19H24N2 — CID 43280829

IUPACN-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(N2CCc3ccccc3C2)cc1
InChIInChI=1S/C19H24N2/c1-2-12-20-14-16-7-9-19(10-8-16)21-13-11-17-5-3-4-6-18(17)15-21/h3-10,20H,2,11-15H2,1H3
InChIKeyVECZNSDFOJKACQ-UHFFFAOYSA-N
MW280.42 g/mol
LogP3.75
Rot. Bonds5

About N-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methyl]propan-1-amine

N-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methyl]propan-1-amine (PubChem CID 43280829) has the molecular formula C19H24N2 and a molecular weight of 280.42 g/mol. Its IUPAC name is N-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methyl]propan-1-amine
PubChem CID43280829
Molecular FormulaC19H24N2
Molecular Weight280.42 g/mol
Exact Mass280.19
IUPAC NameN-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(N2CCc3ccccc3C2)cc1
InChIInChI=1S/C19H24N2/c1-2-12-20-14-16-7-9-19(10-8-16)21-13-11-17-5-3-4-6-18(17)15-21/h3-10,20H,2,11-15H2,1H3
InChIKeyVECZNSDFOJKACQ-UHFFFAOYSA-N
XLogP3.75
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.42
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methyl]propan-1-amine with MolForge

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Related Compounds

N'-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N-propyloxamide
CID 16891220
N-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-pyridinyl]methyl]propan-1-amine
CID 62284463
N-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-fluorophenyl]methyl]butan-1-amine
CID 84753457
2-phenyl-3,4-dihydro-1H-isoquinoline
CID 11321753
N'-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N-(2-phenylethyl)oxamide
CID 16891263
2-phenyl-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 21276884
N-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-fluorophenyl]methyl]ethanamine
CID 84753459
2-(4-ethylphenyl)-1,3-dihydroisoindole
CID 3383161
4-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-dimethylaniline
CID 110454622
7-ethyl-2-phenyl-3,4-dihydro-1H-isoquinoline
CID 168897972
N-[[4-(3-propylazetidin-1-yl)phenyl]methyl]propan-1-amine
CID 106913306
N-[[4-(2-methylazetidin-1-yl)phenyl]methyl]propan-1-amine
CID 106913287

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methyl]propan-1-amine (CID 43280829) is N-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methyl]propan-1-amine is CCCNCc1ccc(N2CCc3ccccc3C2)cc1.
What is the InChIKey of N-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methyl]propan-1-amine?
The InChIKey is VECZNSDFOJKACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2/c1-2-12-20-14-16-7-9-19(10-8-16)21-13-11-17-5-3-4-6-18(17)15-21/h3-10,20H,2,11-15H2,1H3.
What are the key properties of N-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methyl]propan-1-amine?
N-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methyl]propan-1-amine has a molecular weight of 280.42 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 43280829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).