N-ethyl-3-isoquinolin-5-ylprop-2-yn-1-amine

C14H14N2 — CID 114497852

IUPACN-ethyl-3-isoquinolin-5-ylprop-2-yn-1-amine
SMILESCCNCC#Cc1cccc2cnccc12
InChIInChI=1S/C14H14N2/c1-2-15-9-4-7-12-5-3-6-13-11-16-10-8-14(12)13/h3,5-6,8,10-11,15H,2,9H2,1H3
InChIKeyYRSWTHZWCVVVAQ-UHFFFAOYSA-N
MW210.28 g/mol
LogP2.20
Rot. Bonds2

About N-ethyl-3-isoquinolin-5-ylprop-2-yn-1-amine

N-ethyl-3-isoquinolin-5-ylprop-2-yn-1-amine (PubChem CID 114497852) has the molecular formula C14H14N2 and a molecular weight of 210.28 g/mol. Its IUPAC name is N-ethyl-3-isoquinolin-5-ylprop-2-yn-1-amine.

Molecular Properties

Compound NameN-ethyl-3-isoquinolin-5-ylprop-2-yn-1-amine
PubChem CID114497852
Molecular FormulaC14H14N2
Molecular Weight210.28 g/mol
Exact Mass210.12
IUPAC NameN-ethyl-3-isoquinolin-5-ylprop-2-yn-1-amine
SMILESCCNCC#Cc1cccc2cnccc12
InChIInChI=1S/C14H14N2/c1-2-15-9-4-7-12-5-3-6-13-11-16-10-8-14(12)13/h3,5-6,8,10-11,15H,2,9H2,1H3
InChIKeyYRSWTHZWCVVVAQ-UHFFFAOYSA-N
XLogP2.20
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(4-chlorobut-1-ynyl)isoquinoline
CID 62812625
3-isoquinolin-5-ylprop-2-ynoic acid
CID 63640786
hydron;isoquinoline-5-carbonitrile
CID 174960346
3-(ethylamino)-N-isoquinolin-5-ylpropanamide
CID 62831440
N-[2-[3-(4-chlorophenyl)prop-2-ynylamino]ethyl]isoquinoline-5-sulfonamide
CID 15009071
benzo[f]isoquinoline;N-butylbutan-1-amine
CID 69134748
N-methylisoquinolin-5-amine;hydrochloride
CID 135905265
N-[(2R)-butan-2-yl]isoquinolin-5-amine
CID 93261822
3-(2-naphthalen-1-ylethynyl)pyridine
CID 18947806
(1-isoquinolin-5-yl-2-methylbutyl)hydrazine
CID 105219729
ethane;isoquinolin-5-amine
CID 143675367
(1S)-1-isoquinolin-5-ylpropan-1-amine
CID 55253697

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-isoquinolin-5-ylprop-2-yn-1-amine?
The IUPAC name of N-ethyl-3-isoquinolin-5-ylprop-2-yn-1-amine (CID 114497852) is N-ethyl-3-isoquinolin-5-ylprop-2-yn-1-amine.
What is the SMILES notation for N-ethyl-3-isoquinolin-5-ylprop-2-yn-1-amine?
The canonical SMILES for N-ethyl-3-isoquinolin-5-ylprop-2-yn-1-amine is CCNCC#Cc1cccc2cnccc12.
What is the InChIKey of N-ethyl-3-isoquinolin-5-ylprop-2-yn-1-amine?
The InChIKey is YRSWTHZWCVVVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2/c1-2-15-9-4-7-12-5-3-6-13-11-16-10-8-14(12)13/h3,5-6,8,10-11,15H,2,9H2,1H3.
What are the key properties of N-ethyl-3-isoquinolin-5-ylprop-2-yn-1-amine?
N-ethyl-3-isoquinolin-5-ylprop-2-yn-1-amine has a molecular weight of 210.28 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-isoquinolin-5-ylprop-2-yn-1-amine is sourced from PubChem (CID 114497852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).