4-[[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]methyl]aniline

C15H23F3N2O — CID 61491169

IUPAC4-[[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]methyl]aniline
SMILESCC(C)N(CCCOCC(F)(F)F)Cc1ccc(N)cc1
InChIInChI=1S/C15H23F3N2O/c1-12(2)20(8-3-9-21-11-15(16,17)18)10-13-4-6-14(19)7-5-13/h4-7,12H,3,8-11,19H2,1-2H3
InChIKeyAWGRJTABFAZUEY-UHFFFAOYSA-N
MW304.36 g/mol
LogP3.45
Rot. Bonds8

About 4-[[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]methyl]aniline

4-[[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]methyl]aniline (PubChem CID 61491169) has the molecular formula C15H23F3N2O and a molecular weight of 304.36 g/mol. Its IUPAC name is 4-[[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]methyl]aniline.

Molecular Properties

Compound Name4-[[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]methyl]aniline
PubChem CID61491169
Molecular FormulaC15H23F3N2O
Molecular Weight304.36 g/mol
Exact Mass304.18
IUPAC Name4-[[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]methyl]aniline
SMILESCC(C)N(CCCOCC(F)(F)F)Cc1ccc(N)cc1
InChIInChI=1S/C15H23F3N2O/c1-12(2)20(8-3-9-21-11-15(16,17)18)10-13-4-6-14(19)7-5-13/h4-7,12H,3,8-11,19H2,1-2H3
InChIKeyAWGRJTABFAZUEY-UHFFFAOYSA-N
XLogP3.45
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(4-aminophenyl)methyl-propan-2-ylamino]ethoxy]ethanol
CID 61071266
4-[[(4-aminophenyl)methyl-propan-2-ylamino]methyl]aniline
CID 59540436
4-[[2,2-difluoroethyl(propan-2-yl)amino]methyl]aniline
CID 60921385
4-[[(3-methoxy-3-methylbutyl)-propan-2-ylamino]methyl]aniline
CID 103034089
4-[[2-tert-butylsulfonylethyl(propan-2-yl)amino]methyl]aniline
CID 106725914
4-[[propan-2-yl(2-propan-2-ylsulfonylethyl)amino]methyl]aniline
CID 106725915
3-[propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propan-1-ol
CID 62015613
3-N-methyl-3-N-[3-(2,2,2-trifluoroethoxy)propyl]benzene-1,3-diamine
CID 54962238
1-[bis[(4-methoxyphenyl)methyl]amino]-3-(2,2,2-trifluoroethoxy)propan-1-ol
CID 166517138
N-[2-(2-aminoethoxy)ethyl]-N-benzylpropan-2-amine
CID 79479672
4-[2-(2,2,2-trifluoroethoxy)ethoxy]aniline
CID 43365871
4-(2,2,2-trifluoroethoxymethoxymethyl)aniline
CID 106704374

Frequently Asked Questions

What is the IUPAC name of 4-[[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]methyl]aniline?
The IUPAC name of 4-[[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]methyl]aniline (CID 61491169) is 4-[[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]methyl]aniline.
What is the SMILES notation for 4-[[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]methyl]aniline?
The canonical SMILES for 4-[[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]methyl]aniline is CC(C)N(CCCOCC(F)(F)F)Cc1ccc(N)cc1.
What is the InChIKey of 4-[[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]methyl]aniline?
The InChIKey is AWGRJTABFAZUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3N2O/c1-12(2)20(8-3-9-21-11-15(16,17)18)10-13-4-6-14(19)7-5-13/h4-7,12H,3,8-11,19H2,1-2H3.
What are the key properties of 4-[[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]methyl]aniline?
4-[[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]methyl]aniline has a molecular weight of 304.36 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]methyl]aniline is sourced from PubChem (CID 61491169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).