(2S)-N,N-dimethyl-2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]oxy]hex-5-en-1-amine

C17H24F3N3O — CID 95897863

IUPAC(2S)-N,N-dimethyl-2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]oxy]hex-5-en-1-amine
SMILESC=CCC[C@@H](CN(C)C)Oc1nc2c(c(C(F)(F)F)n1)CCCC2
InChIInChI=1S/C17H24F3N3O/c1-4-5-8-12(11-23(2)3)24-16-21-14-10-7-6-9-13(14)15(22-16)17(18,19)20/h4,12H,1,5-11H2,2-3H3/t12-/m0/s1
InChIKeyMWRXKYOOZJWWKQ-LBPRGKRZSA-N
MW343.39 g/mol
LogP3.65
Rot. Bonds7

About (2S)-N,N-dimethyl-2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]oxy]hex-5-en-1-amine

(2S)-N,N-dimethyl-2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]oxy]hex-5-en-1-amine (PubChem CID 95897863) has the molecular formula C17H24F3N3O and a molecular weight of 343.39 g/mol. Its IUPAC name is (2S)-N,N-dimethyl-2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]oxy]hex-5-en-1-amine.

Molecular Properties

Compound Name(2S)-N,N-dimethyl-2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]oxy]hex-5-en-1-amine
PubChem CID95897863
Molecular FormulaC17H24F3N3O
Molecular Weight343.39 g/mol
Exact Mass343.19
IUPAC Name(2S)-N,N-dimethyl-2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]oxy]hex-5-en-1-amine
SMILESC=CCC[C@@H](CN(C)C)Oc1nc2c(c(C(F)(F)F)n1)CCCC2
InChIInChI=1S/C17H24F3N3O/c1-4-5-8-12(11-23(2)3)24-16-21-14-10-7-6-9-13(14)15(22-16)17(18,19)20/h4,12H,1,5-11H2,2-3H3/t12-/m0/s1
InChIKeyMWRXKYOOZJWWKQ-LBPRGKRZSA-N
XLogP3.65
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N,N-dimethyl-2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]oxy]hex-5-en-1-amine?
The IUPAC name of (2S)-N,N-dimethyl-2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]oxy]hex-5-en-1-amine (CID 95897863) is (2S)-N,N-dimethyl-2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]oxy]hex-5-en-1-amine.
What is the SMILES notation for (2S)-N,N-dimethyl-2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]oxy]hex-5-en-1-amine?
The canonical SMILES for (2S)-N,N-dimethyl-2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]oxy]hex-5-en-1-amine is C=CCC[C@@H](CN(C)C)Oc1nc2c(c(C(F)(F)F)n1)CCCC2.
What is the InChIKey of (2S)-N,N-dimethyl-2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]oxy]hex-5-en-1-amine?
The InChIKey is MWRXKYOOZJWWKQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H24F3N3O/c1-4-5-8-12(11-23(2)3)24-16-21-14-10-7-6-9-13(14)15(22-16)17(18,19)20/h4,12H,1,5-11H2,2-3H3/t12-/m0/s1.
What are the key properties of (2S)-N,N-dimethyl-2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]oxy]hex-5-en-1-amine?
(2S)-N,N-dimethyl-2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]oxy]hex-5-en-1-amine has a molecular weight of 343.39 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N,N-dimethyl-2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]oxy]hex-5-en-1-amine is sourced from PubChem (CID 95897863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).