4-(6,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-ethynylbutan-1-amine

C17H24N2 — CID 143182372

IUPAC4-(6,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-ethynylbutan-1-amine
SMILESC#CNCCCCN1CCc2cc(C)c(C)cc2C1
InChIInChI=1S/C17H24N2/c1-4-18-8-5-6-9-19-10-7-16-11-14(2)15(3)12-17(16)13-19/h1,11-12,18H,5-10,13H2,2-3H3
InChIKeyKUDBZTNJOORCKI-UHFFFAOYSA-N
MW256.39 g/mol
LogP2.62
Rot. Bonds5

About 4-(6,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-ethynylbutan-1-amine

4-(6,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-ethynylbutan-1-amine (PubChem CID 143182372) has the molecular formula C17H24N2 and a molecular weight of 256.39 g/mol. Its IUPAC name is 4-(6,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-ethynylbutan-1-amine.

Molecular Properties

Compound Name4-(6,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-ethynylbutan-1-amine
PubChem CID143182372
Molecular FormulaC17H24N2
Molecular Weight256.39 g/mol
Exact Mass256.19
IUPAC Name4-(6,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-ethynylbutan-1-amine
SMILESC#CNCCCCN1CCc2cc(C)c(C)cc2C1
InChIInChI=1S/C17H24N2/c1-4-18-8-5-6-9-19-10-7-16-11-14(2)15(3)12-17(16)13-19/h1,11-12,18H,5-10,13H2,2-3H3
InChIKeyKUDBZTNJOORCKI-UHFFFAOYSA-N
XLogP2.62
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-(7-methoxy-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propane-1-sulfonic acid
CID 143275319
6,7-dimethoxy-2-pentyl-3,4-dihydro-1H-isoquinoline
CID 22673
acetylene;ethane;ethene;4-(7-ethyl-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylbutan-1-amine;1-methyl-4-propan-2-ylbenzene
CID 143182366
N-[4-(6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-hydroxy-5-methylbenzamide
CID 70956397
N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]butan-1-amine
CID 62573755
N-[(2S)-1-(6,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]acetamide
CID 138651704
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-amine;dihydrochloride
CID 23111955
N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]prop-2-en-1-amine
CID 62573756
N-methyl-2-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanamine
CID 142067783
2-bromo-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4,6-difluorobenzenesulfonamide;hydrochloride
CID 21092043
6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)hexan-3-one
CID 106801127
N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(trifluoromethyl)benzenesulfonamide
CID 21091930

Frequently Asked Questions

What is the IUPAC name of 4-(6,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-ethynylbutan-1-amine?
The IUPAC name of 4-(6,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-ethynylbutan-1-amine (CID 143182372) is 4-(6,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-ethynylbutan-1-amine.
What is the SMILES notation for 4-(6,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-ethynylbutan-1-amine?
The canonical SMILES for 4-(6,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-ethynylbutan-1-amine is C#CNCCCCN1CCc2cc(C)c(C)cc2C1.
What is the InChIKey of 4-(6,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-ethynylbutan-1-amine?
The InChIKey is KUDBZTNJOORCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2/c1-4-18-8-5-6-9-19-10-7-16-11-14(2)15(3)12-17(16)13-19/h1,11-12,18H,5-10,13H2,2-3H3.
What are the key properties of 4-(6,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-ethynylbutan-1-amine?
4-(6,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-ethynylbutan-1-amine has a molecular weight of 256.39 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-ethynylbutan-1-amine is sourced from PubChem (CID 143182372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).