tert-butyl N-[2-[(2,5-dimethylanilino)methyl]-3-methylbutyl]carbamate

C19H32N2O2 — CID 107441111

IUPACtert-butyl N-[2-[(2,5-dimethylanilino)methyl]-3-methylbutyl]carbamate
SMILESCc1ccc(C)c(NCC(CNC(=O)OC(C)(C)C)C(C)C)c1
InChIInChI=1S/C19H32N2O2/c1-13(2)16(12-21-18(22)23-19(5,6)7)11-20-17-10-14(3)8-9-15(17)4/h8-10,13,16,20H,11-12H2,1-7H3,(H,21,22)
InChIKeyWNJZPOFFGAOJAO-UHFFFAOYSA-N
MW320.48 g/mol
LogP4.51
Rot. Bonds6

About tert-butyl N-[2-[(2,5-dimethylanilino)methyl]-3-methylbutyl]carbamate

tert-butyl N-[2-[(2,5-dimethylanilino)methyl]-3-methylbutyl]carbamate (PubChem CID 107441111) has the molecular formula C19H32N2O2 and a molecular weight of 320.48 g/mol. Its IUPAC name is tert-butyl N-[2-[(2,5-dimethylanilino)methyl]-3-methylbutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(2,5-dimethylanilino)methyl]-3-methylbutyl]carbamate
PubChem CID107441111
Molecular FormulaC19H32N2O2
Molecular Weight320.48 g/mol
Exact Mass320.25
IUPAC Nametert-butyl N-[2-[(2,5-dimethylanilino)methyl]-3-methylbutyl]carbamate
SMILESCc1ccc(C)c(NCC(CNC(=O)OC(C)(C)C)C(C)C)c1
InChIInChI=1S/C19H32N2O2/c1-13(2)16(12-21-18(22)23-19(5,6)7)11-20-17-10-14(3)8-9-15(17)4/h8-10,13,16,20H,11-12H2,1-7H3,(H,21,22)
InChIKeyWNJZPOFFGAOJAO-UHFFFAOYSA-N
XLogP4.51
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.48
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-(2,5-dimethylphenyl)carbamate
CID 4935481
tert-butyl N-[3-methyl-2-[(4-methylsulfanylanilino)methyl]butyl]carbamate
CID 107440974
ethyl 2-[[3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]amino]propanoate
CID 107442062
tert-butyl N-[3-(2,5-dimethylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170831671
tert-butyl N-[2-[(2,4-dimethylphenyl)methylamino]propyl]carbamate
CID 107248074
tert-butyl N-[3-methyl-2-[(1H-pyrazol-4-ylamino)methyl]butyl]carbamate
CID 107441366
tert-butyl N-[2-[(2,3-dimethylbutylamino)methyl]-3-methylbutyl]carbamate
CID 107442310
tert-butyl N-[2-[[(2-hydroxy-3-methylbutyl)amino]methyl]-3-methylbutyl]carbamate
CID 107442782
tert-butyl N-[2-[[[2-(tert-butylamino)-2-oxoethyl]amino]methyl]-3-methylbutyl]carbamate
CID 107442562
tert-butyl N-[3-methyl-2-[[(4-methyl-3-pyridinyl)methylamino]methyl]butyl]carbamate
CID 107442879
tert-butyl N-[2-[(4-bromo-3-chloroanilino)methyl]-3-methylbutyl]carbamate
CID 107619297
tert-butyl N-[2-(aminooxymethyl)-3-methylbutyl]carbamate
CID 105491434

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(2,5-dimethylanilino)methyl]-3-methylbutyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(2,5-dimethylanilino)methyl]-3-methylbutyl]carbamate (CID 107441111) is tert-butyl N-[2-[(2,5-dimethylanilino)methyl]-3-methylbutyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(2,5-dimethylanilino)methyl]-3-methylbutyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(2,5-dimethylanilino)methyl]-3-methylbutyl]carbamate is Cc1ccc(C)c(NCC(CNC(=O)OC(C)(C)C)C(C)C)c1.
What is the InChIKey of tert-butyl N-[2-[(2,5-dimethylanilino)methyl]-3-methylbutyl]carbamate?
The InChIKey is WNJZPOFFGAOJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2O2/c1-13(2)16(12-21-18(22)23-19(5,6)7)11-20-17-10-14(3)8-9-15(17)4/h8-10,13,16,20H,11-12H2,1-7H3,(H,21,22).
What are the key properties of tert-butyl N-[2-[(2,5-dimethylanilino)methyl]-3-methylbutyl]carbamate?
tert-butyl N-[2-[(2,5-dimethylanilino)methyl]-3-methylbutyl]carbamate has a molecular weight of 320.48 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(2,5-dimethylanilino)methyl]-3-methylbutyl]carbamate is sourced from PubChem (CID 107441111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).