(Z)-2-[7-(difluoromethyl)-1-prop-2-enyl-3,4-dihydro-2H-quinolin-6-yl]-N'-methylprop-1-ene-1,3-diamine

C17H23F2N3 — CID 145408887

IUPAC(Z)-2-[7-(difluoromethyl)-1-prop-2-enyl-3,4-dihydro-2H-quinolin-6-yl]-N'-methylprop-1-ene-1,3-diamine
SMILESC=CCN1CCCc2cc(/C(=C/N)CNC)c(C(F)F)cc21
InChIInChI=1S/C17H23F2N3/c1-3-6-22-7-4-5-12-8-14(13(10-20)11-21-2)15(17(18)19)9-16(12)22/h3,8-10,17,21H,1,4-7,11,20H2,2H3/b13-10+
InChIKeyXPPNKUMJCCOQRQ-JLHYYAGUSA-N
MW307.39 g/mol
LogP3.08
Rot. Bonds6

About (Z)-2-[7-(difluoromethyl)-1-prop-2-enyl-3,4-dihydro-2H-quinolin-6-yl]-N'-methylprop-1-ene-1,3-diamine

(Z)-2-[7-(difluoromethyl)-1-prop-2-enyl-3,4-dihydro-2H-quinolin-6-yl]-N'-methylprop-1-ene-1,3-diamine (PubChem CID 145408887) has the molecular formula C17H23F2N3 and a molecular weight of 307.39 g/mol. Its IUPAC name is (Z)-2-[7-(difluoromethyl)-1-prop-2-enyl-3,4-dihydro-2H-quinolin-6-yl]-N'-methylprop-1-ene-1,3-diamine.

Molecular Properties

Compound Name(Z)-2-[7-(difluoromethyl)-1-prop-2-enyl-3,4-dihydro-2H-quinolin-6-yl]-N'-methylprop-1-ene-1,3-diamine
PubChem CID145408887
Molecular FormulaC17H23F2N3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Name(Z)-2-[7-(difluoromethyl)-1-prop-2-enyl-3,4-dihydro-2H-quinolin-6-yl]-N'-methylprop-1-ene-1,3-diamine
SMILESC=CCN1CCCc2cc(/C(=C/N)CNC)c(C(F)F)cc21
InChIInChI=1S/C17H23F2N3/c1-3-6-22-7-4-5-12-8-14(13(10-20)11-21-2)15(17(18)19)9-16(12)22/h3,8-10,17,21H,1,4-7,11,20H2,2H3/b13-10+
InChIKeyXPPNKUMJCCOQRQ-JLHYYAGUSA-N
XLogP3.08
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-Methyl-1,2,3,4-tetrahydroquinoline
CID 66678
2,3,4,4a,5,6-Hexahydro-9-(trifluoromethyl)-1H-pyrazino(1,2-a)quinoline
CID 125957
N-(5-Ethyl-5,6-dihydro-phenanthridin-9-yl)-2,2,2-trifluoro-acetamide
CID 22288540
1-(1-Methyl-1,2,3,4-tetrahydroquinolin-6-yl)propan-2-amine--hydrogen chloride (1/2)
CID 3043615
7-Methyl-1,2,3,4-tetrahydroquinoline
CID 458680
6-(Trifluoromethyl)-1,2,3,4-tetrahydroquinoline
CID 12647571
1-(1-Methyl-1,2,3,4-tetrahydroquinolin-6-YL)methanamine
CID 1112172
2,4,7,8-Tetramethyl-1,2,3,4-tetrahydroquinoline hydrochloride
CID 6602717
1-[2-(3,4-Dimethylphenyl)phenyl]piperazine
CID 60195993
1-[3-(3,4-Dimethylphenyl)phenyl]piperazine
CID 60195994
N,N-dimethyl-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-amine
CID 156010295
N,N,6-trimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-amine
CID 156013801

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[7-(difluoromethyl)-1-prop-2-enyl-3,4-dihydro-2H-quinolin-6-yl]-N'-methylprop-1-ene-1,3-diamine?
The IUPAC name of (Z)-2-[7-(difluoromethyl)-1-prop-2-enyl-3,4-dihydro-2H-quinolin-6-yl]-N'-methylprop-1-ene-1,3-diamine (CID 145408887) is (Z)-2-[7-(difluoromethyl)-1-prop-2-enyl-3,4-dihydro-2H-quinolin-6-yl]-N'-methylprop-1-ene-1,3-diamine.
What is the SMILES notation for (Z)-2-[7-(difluoromethyl)-1-prop-2-enyl-3,4-dihydro-2H-quinolin-6-yl]-N'-methylprop-1-ene-1,3-diamine?
The canonical SMILES for (Z)-2-[7-(difluoromethyl)-1-prop-2-enyl-3,4-dihydro-2H-quinolin-6-yl]-N'-methylprop-1-ene-1,3-diamine is C=CCN1CCCc2cc(/C(=C/N)CNC)c(C(F)F)cc21.
What is the InChIKey of (Z)-2-[7-(difluoromethyl)-1-prop-2-enyl-3,4-dihydro-2H-quinolin-6-yl]-N'-methylprop-1-ene-1,3-diamine?
The InChIKey is XPPNKUMJCCOQRQ-JLHYYAGUSA-N. The full InChI is InChI=1S/C17H23F2N3/c1-3-6-22-7-4-5-12-8-14(13(10-20)11-21-2)15(17(18)19)9-16(12)22/h3,8-10,17,21H,1,4-7,11,20H2,2H3/b13-10+.
What are the key properties of (Z)-2-[7-(difluoromethyl)-1-prop-2-enyl-3,4-dihydro-2H-quinolin-6-yl]-N'-methylprop-1-ene-1,3-diamine?
(Z)-2-[7-(difluoromethyl)-1-prop-2-enyl-3,4-dihydro-2H-quinolin-6-yl]-N'-methylprop-1-ene-1,3-diamine has a molecular weight of 307.39 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[7-(difluoromethyl)-1-prop-2-enyl-3,4-dihydro-2H-quinolin-6-yl]-N'-methylprop-1-ene-1,3-diamine is sourced from PubChem (CID 145408887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).