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

C17H27N3 — CID 114522276

IUPAC2-(1-ethylazepan-4-yl)-3,4-dihydro-1H-isoquinolin-8-amine
SMILESCCN1CCCC(N2CCc3cccc(N)c3C2)CC1
InChIInChI=1S/C17H27N3/c1-2-19-10-4-6-15(9-11-19)20-12-8-14-5-3-7-17(18)16(14)13-20/h3,5,7,15H,2,4,6,8-13,18H2,1H3
InChIKeyVUVBMMZQRAUULU-UHFFFAOYSA-N
MW273.42 g/mol
LogP2.50
Rot. Bonds2

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

2-(1-ethylazepan-4-yl)-3,4-dihydro-1H-isoquinolin-8-amine (PubChem CID 114522276) has the molecular formula C17H27N3 and a molecular weight of 273.42 g/mol. Its IUPAC name is 2-(1-ethylazepan-4-yl)-3,4-dihydro-1H-isoquinolin-8-amine.

Molecular Properties

Compound Name2-(1-ethylazepan-4-yl)-3,4-dihydro-1H-isoquinolin-8-amine
PubChem CID114522276
Molecular FormulaC17H27N3
Molecular Weight273.42 g/mol
Exact Mass273.22
IUPAC Name2-(1-ethylazepan-4-yl)-3,4-dihydro-1H-isoquinolin-8-amine
SMILESCCN1CCCC(N2CCc3cccc(N)c3C2)CC1
InChIInChI=1S/C17H27N3/c1-2-19-10-4-6-15(9-11-19)20-12-8-14-5-3-7-17(18)16(14)13-20/h3,5,7,15H,2,4,6,8-13,18H2,1H3
InChIKeyVUVBMMZQRAUULU-UHFFFAOYSA-N
XLogP2.50
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1,1-dioxothian-4-yl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 114522543
2-[4-(trifluoromethyl)cyclohexyl]-3,4-dihydro-1H-isoquinolin-8-amine
CID 114522338
2-(2,2-dimethyloxan-4-yl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 114522652
2-[3-(2-methylpropyl)cyclohexyl]-3,4-dihydro-1H-isoquinolin-8-amine
CID 107429453
2-[3-(trifluoromethyl)cyclohexyl]-3,4-dihydro-1H-isoquinolin-8-amine
CID 114522616
2-(6-oxaspiro[4.5]decan-9-yl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 114524173
2-(2-propan-2-yloxan-4-yl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 114522189
2-(2-methylthian-3-yl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 114522069
3-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-1-methylpyrrolidin-2-one
CID 114523980
2-(1-azabicyclo[2.2.2]octan-3-yl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 114522103
2-(3-methylcyclobutyl)-3,4-dihydro-1H-isoquinolin-5-amine
CID 103563697
2-[2-(1-methylpiperidin-2-yl)ethyl]-3,4-dihydro-1H-isoquinolin-8-amine
CID 114524044

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethylazepan-4-yl)-3,4-dihydro-1H-isoquinolin-8-amine?
The IUPAC name of 2-(1-ethylazepan-4-yl)-3,4-dihydro-1H-isoquinolin-8-amine (CID 114522276) is 2-(1-ethylazepan-4-yl)-3,4-dihydro-1H-isoquinolin-8-amine.
What is the SMILES notation for 2-(1-ethylazepan-4-yl)-3,4-dihydro-1H-isoquinolin-8-amine?
The canonical SMILES for 2-(1-ethylazepan-4-yl)-3,4-dihydro-1H-isoquinolin-8-amine is CCN1CCCC(N2CCc3cccc(N)c3C2)CC1.
What is the InChIKey of 2-(1-ethylazepan-4-yl)-3,4-dihydro-1H-isoquinolin-8-amine?
The InChIKey is VUVBMMZQRAUULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3/c1-2-19-10-4-6-15(9-11-19)20-12-8-14-5-3-7-17(18)16(14)13-20/h3,5,7,15H,2,4,6,8-13,18H2,1H3.
What are the key properties of 2-(1-ethylazepan-4-yl)-3,4-dihydro-1H-isoquinolin-8-amine?
2-(1-ethylazepan-4-yl)-3,4-dihydro-1H-isoquinolin-8-amine has a molecular weight of 273.42 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylazepan-4-yl)-3,4-dihydro-1H-isoquinolin-8-amine is sourced from PubChem (CID 114522276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).