4-(2-aminobutyl)-N,3-dimethyl-N-(2,2,2-trifluoroethyl)aniline

C14H21F3N2 — CID 63795900

IUPAC4-(2-aminobutyl)-N,3-dimethyl-N-(2,2,2-trifluoroethyl)aniline
SMILESCCC(N)Cc1ccc(N(C)CC(F)(F)F)cc1C
InChIInChI=1S/C14H21F3N2/c1-4-12(18)8-11-5-6-13(7-10(11)2)19(3)9-14(15,16)17/h5-7,12H,4,8-9,18H2,1-3H3
InChIKeyMTPAEVBPTOFVMV-UHFFFAOYSA-N
MW274.33 g/mol
LogP3.27
Rot. Bonds5

About 4-(2-aminobutyl)-N,3-dimethyl-N-(2,2,2-trifluoroethyl)aniline

4-(2-aminobutyl)-N,3-dimethyl-N-(2,2,2-trifluoroethyl)aniline (PubChem CID 63795900) has the molecular formula C14H21F3N2 and a molecular weight of 274.33 g/mol. Its IUPAC name is 4-(2-aminobutyl)-N,3-dimethyl-N-(2,2,2-trifluoroethyl)aniline.

Molecular Properties

Compound Name4-(2-aminobutyl)-N,3-dimethyl-N-(2,2,2-trifluoroethyl)aniline
PubChem CID63795900
Molecular FormulaC14H21F3N2
Molecular Weight274.33 g/mol
Exact Mass274.17
IUPAC Name4-(2-aminobutyl)-N,3-dimethyl-N-(2,2,2-trifluoroethyl)aniline
SMILESCCC(N)Cc1ccc(N(C)CC(F)(F)F)cc1C
InChIInChI=1S/C14H21F3N2/c1-4-12(18)8-11-5-6-13(7-10(11)2)19(3)9-14(15,16)17/h5-7,12H,4,8-9,18H2,1-3H3
InChIKeyMTPAEVBPTOFVMV-UHFFFAOYSA-N
XLogP3.27
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.33
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-(2-aminobutyl)-3-methyl-N,N-dipropylaniline
CID 63786915
4-(2-aminobutyl)-N-(3-methoxypropyl)-N,3-dimethylaniline
CID 55236025
4-(2-aminobutyl)-N,3-dimethyl-N-(4-methylcyclohexyl)aniline
CID 63815146
4-(2-aminobutyl)-N,3-dimethyl-N-(1-methylsulfanylbutan-2-yl)aniline
CID 115988039
4-(2-aminopropyl)-3-chloro-N-methyl-N-(2,2,2-trifluoroethyl)aniline
CID 114064849
4-ethoxy-N,3-dimethyl-N-(2,2,2-trifluoroethyl)aniline
CID 115257768
4-(2-aminobutyl)-N,3-dimethyl-N-(3-methylcyclohexyl)aniline
CID 63815618
2-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]benzonitrile
CID 81281823
2-(2-aminobutyl)-5-chloro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)aniline
CID 114861047
4-[(1R)-1-aminoethyl]-N-methyl-N-(2,2,2-trifluoroethyl)aniline
CID 78934960
2-(2-aminobutyl)-5-chloro-N-propyl-N-(2,2,2-trifluoroethyl)aniline
CID 114861073
4-(2-aminobutyl)-N-(2,2-dimethylpropyl)-N-methylaniline
CID 55237009

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminobutyl)-N,3-dimethyl-N-(2,2,2-trifluoroethyl)aniline?
The IUPAC name of 4-(2-aminobutyl)-N,3-dimethyl-N-(2,2,2-trifluoroethyl)aniline (CID 63795900) is 4-(2-aminobutyl)-N,3-dimethyl-N-(2,2,2-trifluoroethyl)aniline.
What is the SMILES notation for 4-(2-aminobutyl)-N,3-dimethyl-N-(2,2,2-trifluoroethyl)aniline?
The canonical SMILES for 4-(2-aminobutyl)-N,3-dimethyl-N-(2,2,2-trifluoroethyl)aniline is CCC(N)Cc1ccc(N(C)CC(F)(F)F)cc1C.
What is the InChIKey of 4-(2-aminobutyl)-N,3-dimethyl-N-(2,2,2-trifluoroethyl)aniline?
The InChIKey is MTPAEVBPTOFVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N2/c1-4-12(18)8-11-5-6-13(7-10(11)2)19(3)9-14(15,16)17/h5-7,12H,4,8-9,18H2,1-3H3.
What are the key properties of 4-(2-aminobutyl)-N,3-dimethyl-N-(2,2,2-trifluoroethyl)aniline?
4-(2-aminobutyl)-N,3-dimethyl-N-(2,2,2-trifluoroethyl)aniline has a molecular weight of 274.33 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminobutyl)-N,3-dimethyl-N-(2,2,2-trifluoroethyl)aniline is sourced from PubChem (CID 63795900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).