N,N-dimethyl-2-prop-2-enyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-6-amine

C21H23F3N2 — CID 174176238

IUPACN,N-dimethyl-2-prop-2-enyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-6-amine
SMILESC=CCN1CCc2cc(N(C)C)c(-c3ccc(C(F)(F)F)cc3)cc2C1
InChIInChI=1S/C21H23F3N2/c1-4-10-26-11-9-16-13-20(25(2)3)19(12-17(16)14-26)15-5-7-18(8-6-15)21(22,23)24/h4-8,12-13H,1,9-11,14H2,2-3H3
InChIKeyDTGCWOMWBUNSGR-UHFFFAOYSA-N
MW360.42 g/mol
LogP4.98
Rot. Bonds4

About N,N-dimethyl-2-prop-2-enyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-6-amine

N,N-dimethyl-2-prop-2-enyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-6-amine (PubChem CID 174176238) has the molecular formula C21H23F3N2 and a molecular weight of 360.42 g/mol. Its IUPAC name is N,N-dimethyl-2-prop-2-enyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-6-amine.

Molecular Properties

Compound NameN,N-dimethyl-2-prop-2-enyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-6-amine
PubChem CID174176238
Molecular FormulaC21H23F3N2
Molecular Weight360.42 g/mol
Exact Mass360.18
IUPAC NameN,N-dimethyl-2-prop-2-enyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-6-amine
SMILESC=CCN1CCc2cc(N(C)C)c(-c3ccc(C(F)(F)F)cc3)cc2C1
InChIInChI=1S/C21H23F3N2/c1-4-10-26-11-9-16-13-20(25(2)3)19(12-17(16)14-26)15-5-7-18(8-6-15)21(22,23)24/h4-8,12-13H,1,9-11,14H2,2-3H3
InChIKeyDTGCWOMWBUNSGR-UHFFFAOYSA-N
XLogP4.98
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 449685
CID 449685
CID 24858429
CID 24858429
CID 1376387
CID 1376387
CID 242966
CID 242966
CID 22288540
CID 22288540
CID 141801399
CID 141801399
CID 44568534
CID 44568534
CID 19785450
CID 19785450
CID 53362719
CID 53362719
CID 60195993
CID 60195993
CID 60195994
CID 60195994
CID 156010295
CID 156010295

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-prop-2-enyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-6-amine?
The IUPAC name of N,N-dimethyl-2-prop-2-enyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-6-amine (CID 174176238) is N,N-dimethyl-2-prop-2-enyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-6-amine.
What is the SMILES notation for N,N-dimethyl-2-prop-2-enyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-6-amine?
The canonical SMILES for N,N-dimethyl-2-prop-2-enyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-6-amine is C=CCN1CCc2cc(N(C)C)c(-c3ccc(C(F)(F)F)cc3)cc2C1.
What is the InChIKey of N,N-dimethyl-2-prop-2-enyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-6-amine?
The InChIKey is DTGCWOMWBUNSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2/c1-4-10-26-11-9-16-13-20(25(2)3)19(12-17(16)14-26)15-5-7-18(8-6-15)21(22,23)24/h4-8,12-13H,1,9-11,14H2,2-3H3.
What are the key properties of N,N-dimethyl-2-prop-2-enyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-6-amine?
N,N-dimethyl-2-prop-2-enyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-6-amine has a molecular weight of 360.42 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-prop-2-enyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-6-amine is sourced from PubChem (CID 174176238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).