2-[2-[2-methoxy-4-(trifluoromethyl)phenyl]butyl]propane-1,3-diamine

C15H23F3N2O — CID 83921384

IUPAC2-[2-[2-methoxy-4-(trifluoromethyl)phenyl]butyl]propane-1,3-diamine
SMILESCCC(CC(CN)CN)c1ccc(C(F)(F)F)cc1OC
InChIInChI=1S/C15H23F3N2O/c1-3-11(6-10(8-19)9-20)13-5-4-12(15(16,17)18)7-14(13)21-2/h4-5,7,10-11H,3,6,8-9,19-20H2,1-2H3
InChIKeySDODFKUFGJQFCP-UHFFFAOYSA-N
MW304.36 g/mol
LogP3.13
Rot. Bonds7

About 2-[2-[2-methoxy-4-(trifluoromethyl)phenyl]butyl]propane-1,3-diamine

2-[2-[2-methoxy-4-(trifluoromethyl)phenyl]butyl]propane-1,3-diamine (PubChem CID 83921384) has the molecular formula C15H23F3N2O and a molecular weight of 304.36 g/mol. Its IUPAC name is 2-[2-[2-methoxy-4-(trifluoromethyl)phenyl]butyl]propane-1,3-diamine.

Molecular Properties

Compound Name2-[2-[2-methoxy-4-(trifluoromethyl)phenyl]butyl]propane-1,3-diamine
PubChem CID83921384
Molecular FormulaC15H23F3N2O
Molecular Weight304.36 g/mol
Exact Mass304.18
IUPAC Name2-[2-[2-methoxy-4-(trifluoromethyl)phenyl]butyl]propane-1,3-diamine
SMILESCCC(CC(CN)CN)c1ccc(C(F)(F)F)cc1OC
InChIInChI=1S/C15H23F3N2O/c1-3-11(6-10(8-19)9-20)13-5-4-12(15(16,17)18)7-14(13)21-2/h4-5,7,10-11H,3,6,8-9,19-20H2,1-2H3
InChIKeySDODFKUFGJQFCP-UHFFFAOYSA-N
XLogP3.13
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-methoxy-4-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride
CID 167530945
2-amino-1-[2-methoxy-4-(trifluoromethyl)phenyl]ethanol;hydrochloride
CID 155973060
2-[2-(2,3,4-trimethoxyphenyl)butyl]propane-1,3-diamine
CID 83934049
(1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]butan-1-amine
CID 96710105
1-[2-methoxy-4-(trifluoromethyl)phenyl]ethanamine;hydrochloride
CID 167530944
(1R,2S)-1-amino-1-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylpentan-2-ol;hydrochloride
CID 171266308
3-[2-methoxy-4-(trifluoromethyl)phenyl]hexanoic acid
CID 83949778
2-[2-(2-methoxy-6-methylphenyl)butyl]propane-1,3-diamine
CID 83923858
(3R)-3-amino-3-[2-methoxy-4-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-ol
CID 171251936
(3R)-3-amino-3-[2-methoxy-4-(trifluoromethyl)phenyl]propanenitrile
CID 171260709
(R)-diethoxyphosphoryl-[2-methoxy-4-(trifluoromethyl)phenyl]methanamine
CID 171192431
(1S,2R)-1-amino-1-[2-methoxy-4-(trifluoromethyl)phenyl]propan-2-ol;hydrochloride
CID 171271952

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-methoxy-4-(trifluoromethyl)phenyl]butyl]propane-1,3-diamine?
The IUPAC name of 2-[2-[2-methoxy-4-(trifluoromethyl)phenyl]butyl]propane-1,3-diamine (CID 83921384) is 2-[2-[2-methoxy-4-(trifluoromethyl)phenyl]butyl]propane-1,3-diamine.
What is the SMILES notation for 2-[2-[2-methoxy-4-(trifluoromethyl)phenyl]butyl]propane-1,3-diamine?
The canonical SMILES for 2-[2-[2-methoxy-4-(trifluoromethyl)phenyl]butyl]propane-1,3-diamine is CCC(CC(CN)CN)c1ccc(C(F)(F)F)cc1OC.
What is the InChIKey of 2-[2-[2-methoxy-4-(trifluoromethyl)phenyl]butyl]propane-1,3-diamine?
The InChIKey is SDODFKUFGJQFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3N2O/c1-3-11(6-10(8-19)9-20)13-5-4-12(15(16,17)18)7-14(13)21-2/h4-5,7,10-11H,3,6,8-9,19-20H2,1-2H3.
What are the key properties of 2-[2-[2-methoxy-4-(trifluoromethyl)phenyl]butyl]propane-1,3-diamine?
2-[2-[2-methoxy-4-(trifluoromethyl)phenyl]butyl]propane-1,3-diamine has a molecular weight of 304.36 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-methoxy-4-(trifluoromethyl)phenyl]butyl]propane-1,3-diamine is sourced from PubChem (CID 83921384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).