(E)-2-[7-(difluoromethyl)-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl]-N-methyl-N-(methylideneamino)prop-1-en-1-amine

C18H25F2N3 — CID 130440416

IUPAC(E)-2-[7-(difluoromethyl)-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl]-N-methyl-N-(methylideneamino)prop-1-en-1-amine
SMILESC=NN(C)/C=C(\C)c1cc2c(cc1C(F)F)N(C(C)C)CCC2
InChIInChI=1S/C18H25F2N3/c1-12(2)23-8-6-7-14-9-15(13(3)11-22(5)21-4)16(18(19)20)10-17(14)23/h9-12,18H,4,6-8H2,1-3,5H3/b13-11+
InChIKeyTWDNKBKDPIHSSA-ACCUITESSA-N
MW321.42 g/mol
LogP4.69
Rot. Bonds5

About (E)-2-[7-(difluoromethyl)-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl]-N-methyl-N-(methylideneamino)prop-1-en-1-amine

(E)-2-[7-(difluoromethyl)-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl]-N-methyl-N-(methylideneamino)prop-1-en-1-amine (PubChem CID 130440416) has the molecular formula C18H25F2N3 and a molecular weight of 321.42 g/mol. Its IUPAC name is (E)-2-[7-(difluoromethyl)-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl]-N-methyl-N-(methylideneamino)prop-1-en-1-amine.

Molecular Properties

Compound Name(E)-2-[7-(difluoromethyl)-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl]-N-methyl-N-(methylideneamino)prop-1-en-1-amine
PubChem CID130440416
Molecular FormulaC18H25F2N3
Molecular Weight321.42 g/mol
Exact Mass321.20
IUPAC Name(E)-2-[7-(difluoromethyl)-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl]-N-methyl-N-(methylideneamino)prop-1-en-1-amine
SMILESC=NN(C)/C=C(\C)c1cc2c(cc1C(F)F)N(C(C)C)CCC2
InChIInChI=1S/C18H25F2N3/c1-12(2)23-8-6-7-14-9-15(13(3)11-22(5)21-4)16(18(19)20)10-17(14)23/h9-12,18H,4,6-8H2,1-3,5H3/b13-11+
InChIKeyTWDNKBKDPIHSSA-ACCUITESSA-N
XLogP4.69
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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
(2S)-2-butyl-6-methyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline
CID 166445953
N,N-Dimethyl-4-[(4-{[4-(trifluoromethyl)phenyl]methyl}piperidin-1-YL)methyl]naphthalen-1-amine
CID 46089304
7-Fluoro-6-methyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene
CID 19861528
1-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-N-[4-methyl-3-(trifluoromethyl)phenyl]methanimine
CID 20823473
8-Amino-2-methyl-5-(4-trifluoromethylphenyl)-1,2,3,4-tetrahydro-isoquinoline
CID 23435822
1-[6-Ethyl-4,4-dimethyl-1-(3,3,3-trifluoropropyl)-2,3-dihydroquinolin-7-yl]ethanamine
CID 49821707
1-[6-Ethyl-4,4-dimethyl-1-(4,4,4-trifluorobutyl)-2,3-dihydroquinolin-7-yl]ethanamine
CID 49821708
1-[6-Ethyl-1-[(4-fluorophenyl)methyl]-4,4-dimethyl-2,3-dihydroquinolin-7-yl]ethanamine
CID 49821876
6-(3-fluorobut-2-en-2-yl)-1-propan-2-yl-3,4-dihydro-2H-quinoline
CID 54342567
1-tert-butyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline
CID 57666612

Frequently Asked Questions

What is the IUPAC name of (E)-2-[7-(difluoromethyl)-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl]-N-methyl-N-(methylideneamino)prop-1-en-1-amine?
The IUPAC name of (E)-2-[7-(difluoromethyl)-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl]-N-methyl-N-(methylideneamino)prop-1-en-1-amine (CID 130440416) is (E)-2-[7-(difluoromethyl)-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl]-N-methyl-N-(methylideneamino)prop-1-en-1-amine.
What is the SMILES notation for (E)-2-[7-(difluoromethyl)-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl]-N-methyl-N-(methylideneamino)prop-1-en-1-amine?
The canonical SMILES for (E)-2-[7-(difluoromethyl)-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl]-N-methyl-N-(methylideneamino)prop-1-en-1-amine is C=NN(C)/C=C(\C)c1cc2c(cc1C(F)F)N(C(C)C)CCC2.
What is the InChIKey of (E)-2-[7-(difluoromethyl)-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl]-N-methyl-N-(methylideneamino)prop-1-en-1-amine?
The InChIKey is TWDNKBKDPIHSSA-ACCUITESSA-N. The full InChI is InChI=1S/C18H25F2N3/c1-12(2)23-8-6-7-14-9-15(13(3)11-22(5)21-4)16(18(19)20)10-17(14)23/h9-12,18H,4,6-8H2,1-3,5H3/b13-11+.
What are the key properties of (E)-2-[7-(difluoromethyl)-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl]-N-methyl-N-(methylideneamino)prop-1-en-1-amine?
(E)-2-[7-(difluoromethyl)-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl]-N-methyl-N-(methylideneamino)prop-1-en-1-amine has a molecular weight of 321.42 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[7-(difluoromethyl)-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl]-N-methyl-N-(methylideneamino)prop-1-en-1-amine is sourced from PubChem (CID 130440416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).