N,N-dimethyl-3-[1-(1-methylimidazol-2-yl)-1-[3-(trifluoromethyl)phenyl]pentoxy]propan-1-amine

C21H30F3N3O — CID 11610971

IUPACN,N-dimethyl-3-[1-(1-methylimidazol-2-yl)-1-[3-(trifluoromethyl)phenyl]pentoxy]propan-1-amine
SMILESCCCCC(OCCCN(C)C)(c1cccc(C(F)(F)F)c1)c1nccn1C
InChIInChI=1S/C21H30F3N3O/c1-5-6-11-20(19-25-12-14-27(19)4,28-15-8-13-26(2)3)17-9-7-10-18(16-17)21(22,23)24/h7,9-10,12,14,16H,5-6,8,11,13,15H2,1-4H3
InChIKeyNSLDMDYZZZQFQK-UHFFFAOYSA-N
MW397.49 g/mol
LogP4.84
Rot. Bonds10

About N,N-dimethyl-3-[1-(1-methylimidazol-2-yl)-1-[3-(trifluoromethyl)phenyl]pentoxy]propan-1-amine

N,N-dimethyl-3-[1-(1-methylimidazol-2-yl)-1-[3-(trifluoromethyl)phenyl]pentoxy]propan-1-amine (PubChem CID 11610971) has the molecular formula C21H30F3N3O and a molecular weight of 397.49 g/mol. Its IUPAC name is N,N-dimethyl-3-[1-(1-methylimidazol-2-yl)-1-[3-(trifluoromethyl)phenyl]pentoxy]propan-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-3-[1-(1-methylimidazol-2-yl)-1-[3-(trifluoromethyl)phenyl]pentoxy]propan-1-amine
PubChem CID11610971
Molecular FormulaC21H30F3N3O
Molecular Weight397.49 g/mol
Exact Mass397.23
IUPAC NameN,N-dimethyl-3-[1-(1-methylimidazol-2-yl)-1-[3-(trifluoromethyl)phenyl]pentoxy]propan-1-amine
SMILESCCCCC(OCCCN(C)C)(c1cccc(C(F)(F)F)c1)c1nccn1C
InChIInChI=1S/C21H30F3N3O/c1-5-6-11-20(19-25-12-14-27(19)4,28-15-8-13-26(2)3)17-9-7-10-18(16-17)21(22,23)24/h7,9-10,12,14,16H,5-6,8,11,13,15H2,1-4H3
InChIKeyNSLDMDYZZZQFQK-UHFFFAOYSA-N
XLogP4.84
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[1-(1-methylimidazol-2-yl)-1-[3-(trifluoromethyl)phenyl]pentoxy]propan-1-amine?
The IUPAC name of N,N-dimethyl-3-[1-(1-methylimidazol-2-yl)-1-[3-(trifluoromethyl)phenyl]pentoxy]propan-1-amine (CID 11610971) is N,N-dimethyl-3-[1-(1-methylimidazol-2-yl)-1-[3-(trifluoromethyl)phenyl]pentoxy]propan-1-amine.
What is the SMILES notation for N,N-dimethyl-3-[1-(1-methylimidazol-2-yl)-1-[3-(trifluoromethyl)phenyl]pentoxy]propan-1-amine?
The canonical SMILES for N,N-dimethyl-3-[1-(1-methylimidazol-2-yl)-1-[3-(trifluoromethyl)phenyl]pentoxy]propan-1-amine is CCCCC(OCCCN(C)C)(c1cccc(C(F)(F)F)c1)c1nccn1C.
What is the InChIKey of N,N-dimethyl-3-[1-(1-methylimidazol-2-yl)-1-[3-(trifluoromethyl)phenyl]pentoxy]propan-1-amine?
The InChIKey is NSLDMDYZZZQFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F3N3O/c1-5-6-11-20(19-25-12-14-27(19)4,28-15-8-13-26(2)3)17-9-7-10-18(16-17)21(22,23)24/h7,9-10,12,14,16H,5-6,8,11,13,15H2,1-4H3.
What are the key properties of N,N-dimethyl-3-[1-(1-methylimidazol-2-yl)-1-[3-(trifluoromethyl)phenyl]pentoxy]propan-1-amine?
N,N-dimethyl-3-[1-(1-methylimidazol-2-yl)-1-[3-(trifluoromethyl)phenyl]pentoxy]propan-1-amine has a molecular weight of 397.49 g/mol, XLogP of 4.84, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[1-(1-methylimidazol-2-yl)-1-[3-(trifluoromethyl)phenyl]pentoxy]propan-1-amine is sourced from PubChem (CID 11610971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).