4-[[methyl(propyl)amino]methyl]-3-(trifluoromethyl)aniline

C12H17F3N2 — CID 81117342

IUPAC4-[[methyl(propyl)amino]methyl]-3-(trifluoromethyl)aniline
SMILESCCCN(C)Cc1ccc(N)cc1C(F)(F)F
InChIInChI=1S/C12H17F3N2/c1-3-6-17(2)8-9-4-5-10(16)7-11(9)12(13,14)15/h4-5,7H,3,6,8,16H2,1-2H3
InChIKeyRCALSZOMITXBGK-UHFFFAOYSA-N
MW246.28 g/mol
LogP3.13
Rot. Bonds4

About 4-[[methyl(propyl)amino]methyl]-3-(trifluoromethyl)aniline

4-[[methyl(propyl)amino]methyl]-3-(trifluoromethyl)aniline (PubChem CID 81117342) has the molecular formula C12H17F3N2 and a molecular weight of 246.28 g/mol. Its IUPAC name is 4-[[methyl(propyl)amino]methyl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-[[methyl(propyl)amino]methyl]-3-(trifluoromethyl)aniline
PubChem CID81117342
Molecular FormulaC12H17F3N2
Molecular Weight246.28 g/mol
Exact Mass246.13
IUPAC Name4-[[methyl(propyl)amino]methyl]-3-(trifluoromethyl)aniline
SMILESCCCN(C)Cc1ccc(N)cc1C(F)(F)F
InChIInChI=1S/C12H17F3N2/c1-3-6-17(2)8-9-4-5-10(16)7-11(9)12(13,14)15/h4-5,7H,3,6,8,16H2,1-2H3
InChIKeyRCALSZOMITXBGK-UHFFFAOYSA-N
XLogP3.13
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[[4-amino-2-(trifluoromethyl)phenyl]methyl-methylamino]pentan-1-ol
CID 107198188
3-fluoro-4-[[methyl(propyl)amino]methyl]aniline
CID 64768064
4-[[2-(cyclopropylmethoxy)ethyl-methylamino]methyl]-3-(trifluoromethyl)aniline
CID 81117841
4-[[cyclopentylmethyl(methyl)amino]methyl]-3-(trifluoromethyl)aniline
CID 81116864
4-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]-3-(trifluoromethyl)aniline
CID 81116722
tert-butyl N-[2-[[4-amino-2-(trifluoromethyl)phenyl]methyl-methylamino]ethyl]carbamate
CID 134576474
4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-3-(trifluoromethyl)aniline
CID 81117412
4-[[bis(2-methoxyethyl)amino]methyl]-3-(trifluoromethyl)aniline
CID 81118120
2-[[4-amino-2-(trifluoromethyl)phenyl]methyl-methylamino]-N-cyclopropylacetamide
CID 81117715
4-(fluoromethyl)-3-(trifluoromethyl)aniline
CID 91883575
4-[[ethyl(2-methylpropyl)amino]methyl]-3-(trifluoromethyl)aniline
CID 81117539
4-bromo-3-(trifluoromethyl)aniline;4-ethyl-3-(trifluoromethyl)aniline
CID 158064528

Frequently Asked Questions

What is the IUPAC name of 4-[[methyl(propyl)amino]methyl]-3-(trifluoromethyl)aniline?
The IUPAC name of 4-[[methyl(propyl)amino]methyl]-3-(trifluoromethyl)aniline (CID 81117342) is 4-[[methyl(propyl)amino]methyl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-[[methyl(propyl)amino]methyl]-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-[[methyl(propyl)amino]methyl]-3-(trifluoromethyl)aniline is CCCN(C)Cc1ccc(N)cc1C(F)(F)F.
What is the InChIKey of 4-[[methyl(propyl)amino]methyl]-3-(trifluoromethyl)aniline?
The InChIKey is RCALSZOMITXBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2/c1-3-6-17(2)8-9-4-5-10(16)7-11(9)12(13,14)15/h4-5,7H,3,6,8,16H2,1-2H3.
What are the key properties of 4-[[methyl(propyl)amino]methyl]-3-(trifluoromethyl)aniline?
4-[[methyl(propyl)amino]methyl]-3-(trifluoromethyl)aniline has a molecular weight of 246.28 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl(propyl)amino]methyl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 81117342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).