N-[1-(7-chloro-5-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)ethenyl]prop-2-en-1-amine

C15H18ClFN2 — CID 155712591

IUPACN-[1-(7-chloro-5-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)ethenyl]prop-2-en-1-amine
SMILESC=CCNC(=C)c1c(Cl)cc2c(c1F)CCN(C)C2
InChIInChI=1S/C15H18ClFN2/c1-4-6-18-10(2)14-13(16)8-11-9-19(3)7-5-12(11)15(14)17/h4,8,18H,1-2,5-7,9H2,3H3
InChIKeyDAEKNPVEYMLYOU-UHFFFAOYSA-N
MW280.77 g/mol
LogP3.21
Rot. Bonds4

About N-[1-(7-chloro-5-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)ethenyl]prop-2-en-1-amine

N-[1-(7-chloro-5-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)ethenyl]prop-2-en-1-amine (PubChem CID 155712591) has the molecular formula C15H18ClFN2 and a molecular weight of 280.77 g/mol. Its IUPAC name is N-[1-(7-chloro-5-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)ethenyl]prop-2-en-1-amine.

Molecular Properties

Compound NameN-[1-(7-chloro-5-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)ethenyl]prop-2-en-1-amine
PubChem CID155712591
Molecular FormulaC15H18ClFN2
Molecular Weight280.77 g/mol
Exact Mass280.11
IUPAC NameN-[1-(7-chloro-5-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)ethenyl]prop-2-en-1-amine
SMILESC=CCNC(=C)c1c(Cl)cc2c(c1F)CCN(C)C2
InChIInChI=1S/C15H18ClFN2/c1-4-6-18-10(2)14-13(16)8-11-9-19(3)7-5-12(11)15(14)17/h4,8,18H,1-2,5-7,9H2,3H3
InChIKeyDAEKNPVEYMLYOU-UHFFFAOYSA-N
XLogP3.21
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.77
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-tert-butyl-2-methyl-5-prop-1-en-2-yl-3,4-dihydro-1H-isoquinoline
CID 171575416
2-methyl-5-prop-1-en-2-yl-3,4-dihydro-1H-isoquinolin-7-amine
CID 167201837
2-[2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-prop-2-enylguanidine
CID 137159160
7-tert-butyl-2-methyl-5-prop-1-ynyl-3,4-dihydro-1H-isoquinoline
CID 171575502
3,5-dichloro-4-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline
CID 107573794
5-chloro-8-fluoro-2-methyl-3,4-dihydro-1H-isoquinoline
CID 84669129
2-[[(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110048241
7-tert-butyl-5-ethyl-2-methyl-3,4-dihydro-1H-isoquinoline
CID 171575407
2-methyl-7-prop-1-en-2-yl-3,4-dihydro-1H-isoquinoline
CID 143924095
4-chloro-3-fluoro-N-prop-2-enylbenzamide
CID 103875478
7-chloro-11-methyl-2-(prop-2-enoxymethyl)-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene
CID 15096046
3-chloro-5-fluoro-4-hydroxy-N-prop-2-enylbenzamide
CID 126791243

Frequently Asked Questions

What is the IUPAC name of N-[1-(7-chloro-5-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)ethenyl]prop-2-en-1-amine?
The IUPAC name of N-[1-(7-chloro-5-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)ethenyl]prop-2-en-1-amine (CID 155712591) is N-[1-(7-chloro-5-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)ethenyl]prop-2-en-1-amine.
What is the SMILES notation for N-[1-(7-chloro-5-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)ethenyl]prop-2-en-1-amine?
The canonical SMILES for N-[1-(7-chloro-5-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)ethenyl]prop-2-en-1-amine is C=CCNC(=C)c1c(Cl)cc2c(c1F)CCN(C)C2.
What is the InChIKey of N-[1-(7-chloro-5-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)ethenyl]prop-2-en-1-amine?
The InChIKey is DAEKNPVEYMLYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFN2/c1-4-6-18-10(2)14-13(16)8-11-9-19(3)7-5-12(11)15(14)17/h4,8,18H,1-2,5-7,9H2,3H3.
What are the key properties of N-[1-(7-chloro-5-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)ethenyl]prop-2-en-1-amine?
N-[1-(7-chloro-5-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)ethenyl]prop-2-en-1-amine has a molecular weight of 280.77 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(7-chloro-5-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)ethenyl]prop-2-en-1-amine is sourced from PubChem (CID 155712591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).