tert-butyl N-[2-(2,4,6-trichloroanilino)propyl]carbamate

C14H19Cl3N2O2 — CID 103387727

IUPACtert-butyl N-[2-(2,4,6-trichloroanilino)propyl]carbamate
SMILESCC(CNC(=O)OC(C)(C)C)Nc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C14H19Cl3N2O2/c1-8(7-18-13(20)21-14(2,3)4)19-12-10(16)5-9(15)6-11(12)17/h5-6,8,19H,7H2,1-4H3,(H,18,20)
InChIKeyLMBQMBCBZMJKOP-UHFFFAOYSA-N
MW353.68 g/mol
LogP4.97
Rot. Bonds4

About tert-butyl N-[2-(2,4,6-trichloroanilino)propyl]carbamate

tert-butyl N-[2-(2,4,6-trichloroanilino)propyl]carbamate (PubChem CID 103387727) has the molecular formula C14H19Cl3N2O2 and a molecular weight of 353.68 g/mol. Its IUPAC name is tert-butyl N-[2-(2,4,6-trichloroanilino)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(2,4,6-trichloroanilino)propyl]carbamate
PubChem CID103387727
Molecular FormulaC14H19Cl3N2O2
Molecular Weight353.68 g/mol
Exact Mass352.05
IUPAC Nametert-butyl N-[2-(2,4,6-trichloroanilino)propyl]carbamate
SMILESCC(CNC(=O)OC(C)(C)C)Nc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C14H19Cl3N2O2/c1-8(7-18-13(20)21-14(2,3)4)19-12-10(16)5-9(15)6-11(12)17/h5-6,8,19H,7H2,1-4H3,(H,18,20)
InChIKeyLMBQMBCBZMJKOP-UHFFFAOYSA-N
XLogP4.97
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.68
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[2-[4-chloro-3-(trifluoromethyl)anilino]propyl]carbamate
CID 103387744
tert-butyl N-[2-(3,5-dimethylanilino)propyl]carbamate
CID 103387276
tert-butyl N-[2-(5-chloro-2-nitroanilino)propyl]carbamate
CID 103388184
tert-butyl N-[2-[(3-chloro-5-fluorophenyl)methylamino]propyl]carbamate
CID 107248595
tert-butyl N-[2-[(3-chloro-4-methylphenyl)methylamino]propyl]carbamate
CID 107248269
tert-butyl N-[2-(3-bromo-4-methylanilino)propyl]carbamate
CID 103389943
tert-butyl N-[2-[2-fluoro-5-(trifluoromethyl)anilino]propyl]carbamate
CID 103389891
methyl 4-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylamino]benzoate
CID 103388148
tert-butyl N-[2-(4-fluoro-2-methylanilino)propyl]carbamate
CID 103387299
tert-butyl N-[2-(propan-2-ylamino)propyl]carbamate
CID 103386965
tert-butyl N-[2-(2,3-dimethylanilino)propyl]carbamate
CID 103387317
tert-butyl N-[2-(2-bromo-5-fluoroanilino)propyl]carbamate
CID 107632654

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(2,4,6-trichloroanilino)propyl]carbamate?
The IUPAC name of tert-butyl N-[2-(2,4,6-trichloroanilino)propyl]carbamate (CID 103387727) is tert-butyl N-[2-(2,4,6-trichloroanilino)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(2,4,6-trichloroanilino)propyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(2,4,6-trichloroanilino)propyl]carbamate is CC(CNC(=O)OC(C)(C)C)Nc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of tert-butyl N-[2-(2,4,6-trichloroanilino)propyl]carbamate?
The InChIKey is LMBQMBCBZMJKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl3N2O2/c1-8(7-18-13(20)21-14(2,3)4)19-12-10(16)5-9(15)6-11(12)17/h5-6,8,19H,7H2,1-4H3,(H,18,20).
What are the key properties of tert-butyl N-[2-(2,4,6-trichloroanilino)propyl]carbamate?
tert-butyl N-[2-(2,4,6-trichloroanilino)propyl]carbamate has a molecular weight of 353.68 g/mol, XLogP of 4.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(2,4,6-trichloroanilino)propyl]carbamate is sourced from PubChem (CID 103387727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).