tert-butyl N-[2-[[4-amino-2-(trifluoromethyl)phenyl]methyl-methylamino]ethyl]carbamate

C16H24F3N3O2 — CID 134576474

IUPACtert-butyl N-[2-[[4-amino-2-(trifluoromethyl)phenyl]methyl-methylamino]ethyl]carbamate
SMILESCN(CCNC(=O)OC(C)(C)C)Cc1ccc(N)cc1C(F)(F)F
InChIInChI=1S/C16H24F3N3O2/c1-15(2,3)24-14(23)21-7-8-22(4)10-11-5-6-12(20)9-13(11)16(17,18)19/h5-6,9H,7-8,10,20H2,1-4H3,(H,21,23)
InChIKeyMMAJOMMGHVFUAI-UHFFFAOYSA-N
MW347.38 g/mol
LogP3.24
Rot. Bonds5

About tert-butyl N-[2-[[4-amino-2-(trifluoromethyl)phenyl]methyl-methylamino]ethyl]carbamate

tert-butyl N-[2-[[4-amino-2-(trifluoromethyl)phenyl]methyl-methylamino]ethyl]carbamate (PubChem CID 134576474) has the molecular formula C16H24F3N3O2 and a molecular weight of 347.38 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-amino-2-(trifluoromethyl)phenyl]methyl-methylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[4-amino-2-(trifluoromethyl)phenyl]methyl-methylamino]ethyl]carbamate
PubChem CID134576474
Molecular FormulaC16H24F3N3O2
Molecular Weight347.38 g/mol
Exact Mass347.18
IUPAC Nametert-butyl N-[2-[[4-amino-2-(trifluoromethyl)phenyl]methyl-methylamino]ethyl]carbamate
SMILESCN(CCNC(=O)OC(C)(C)C)Cc1ccc(N)cc1C(F)(F)F
InChIInChI=1S/C16H24F3N3O2/c1-15(2,3)24-14(23)21-7-8-22(4)10-11-5-6-12(20)9-13(11)16(17,18)19/h5-6,9H,7-8,10,20H2,1-4H3,(H,21,23)
InChIKeyMMAJOMMGHVFUAI-UHFFFAOYSA-N
XLogP3.24
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[methyl(propyl)amino]methyl]-3-(trifluoromethyl)aniline
CID 81117342
5-[[4-amino-2-(trifluoromethyl)phenyl]methyl-methylamino]pentan-1-ol
CID 107198188
tert-butyl N-[2-[2-[2-[4-amino-2-(trifluoromethyl)anilino]ethoxy]ethoxy]ethyl]carbamate
CID 102530973
2-[[4-amino-2-(trifluoromethyl)phenyl]methyl-methylamino]-N-cyclopropylacetamide
CID 81117715
4-[[2-(cyclopropylmethoxy)ethyl-methylamino]methyl]-3-(trifluoromethyl)aniline
CID 81117841
tert-butyl N-[1-[[4-amino-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate
CID 134576469
4-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]-3-(trifluoromethyl)aniline
CID 81116722
tert-butyl N-[3-[4-amino-3-(trifluoromethyl)anilino]propyl]carbamate
CID 104932863
4-[[cyclopentylmethyl(methyl)amino]methyl]-3-(trifluoromethyl)aniline
CID 81116864
tert-butyl 2-[[4-[(E)-N'-hydroxycarbamimidoyl]-2-(trifluoromethyl)phenyl]methyl-methylamino]acetate
CID 87103417
2-[3-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoyloxy]ethyl 3-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoate
CID 168851314
tert-butyl N-[2-[(6-amino-9-oxoxanthen-3-yl)-methylamino]ethyl]carbamate
CID 90149641

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-amino-2-(trifluoromethyl)phenyl]methyl-methylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[4-amino-2-(trifluoromethyl)phenyl]methyl-methylamino]ethyl]carbamate (CID 134576474) is tert-butyl N-[2-[[4-amino-2-(trifluoromethyl)phenyl]methyl-methylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[4-amino-2-(trifluoromethyl)phenyl]methyl-methylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[4-amino-2-(trifluoromethyl)phenyl]methyl-methylamino]ethyl]carbamate is CN(CCNC(=O)OC(C)(C)C)Cc1ccc(N)cc1C(F)(F)F.
What is the InChIKey of tert-butyl N-[2-[[4-amino-2-(trifluoromethyl)phenyl]methyl-methylamino]ethyl]carbamate?
The InChIKey is MMAJOMMGHVFUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3N3O2/c1-15(2,3)24-14(23)21-7-8-22(4)10-11-5-6-12(20)9-13(11)16(17,18)19/h5-6,9H,7-8,10,20H2,1-4H3,(H,21,23).
What are the key properties of tert-butyl N-[2-[[4-amino-2-(trifluoromethyl)phenyl]methyl-methylamino]ethyl]carbamate?
tert-butyl N-[2-[[4-amino-2-(trifluoromethyl)phenyl]methyl-methylamino]ethyl]carbamate has a molecular weight of 347.38 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[4-amino-2-(trifluoromethyl)phenyl]methyl-methylamino]ethyl]carbamate is sourced from PubChem (CID 134576474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).