tert-butyl N-benzyl-N-(methylamino)carbamate

C13H20N2O2 — CID 54080380

IUPACtert-butyl N-benzyl-N-(methylamino)carbamate
SMILESCNN(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C13H20N2O2/c1-13(2,3)17-12(16)15(14-4)10-11-8-6-5-7-9-11/h5-9,14H,10H2,1-4H3
InChIKeyMMRJOCLNGZYRBL-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.56
Rot. Bonds3

About tert-butyl N-benzyl-N-(methylamino)carbamate

tert-butyl N-benzyl-N-(methylamino)carbamate (PubChem CID 54080380) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-(methylamino)carbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-(methylamino)carbamate
PubChem CID54080380
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Nametert-butyl N-benzyl-N-(methylamino)carbamate
SMILESCNN(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C13H20N2O2/c1-13(2,3)17-12(16)15(14-4)10-11-8-6-5-7-9-11/h5-9,14H,10H2,1-4H3
InChIKeyMMRJOCLNGZYRBL-UHFFFAOYSA-N
XLogP2.56
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-benzyl-N-formylcarbamate
CID 53419906
tert-butyl N-benzyl-N-(2-hydroxypropan-2-yl)carbamate
CID 139793857
tert-butyl N-benzyl-N-(bromomethyl)carbamate
CID 175490279
tert-butyl N-[[2-[benzyl(methylamino)amino]-2-oxoethyl]-(2-methylpropyl)amino]carbamate
CID 142216016
2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 53399063
methyl 2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 14200640
tert-butyl N-[benzyl(2,2-dimethylbutanoyl)amino]carbamate
CID 178067850
tert-butyl N-amino-N-benzylcarbamate;tert-butyl N-benzyl-N-(2,3-dimethylanilino)carbamate
CID 158926814
tert-butyl N-[(4-fluorophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 86280094
tert-butyl N-benzyl-N-(3-hydroxypropyl)carbamate
CID 10015720
tert-butyl N-benzyl-N-(3-oxobutan-2-yl)carbamate
CID 130815225
tert-butyl N-benzyl-N-(1-phenylethenyl)carbamate
CID 15514558

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzyl-N-(methylamino)carbamate?
The IUPAC name of tert-butyl N-benzyl-N-(methylamino)carbamate (CID 54080380) is tert-butyl N-benzyl-N-(methylamino)carbamate.
What is the SMILES notation for tert-butyl N-benzyl-N-(methylamino)carbamate?
The canonical SMILES for tert-butyl N-benzyl-N-(methylamino)carbamate is CNN(Cc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-benzyl-N-(methylamino)carbamate?
The InChIKey is MMRJOCLNGZYRBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-13(2,3)17-12(16)15(14-4)10-11-8-6-5-7-9-11/h5-9,14H,10H2,1-4H3.
What are the key properties of tert-butyl N-benzyl-N-(methylamino)carbamate?
tert-butyl N-benzyl-N-(methylamino)carbamate has a molecular weight of 236.31 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzyl-N-(methylamino)carbamate is sourced from PubChem (CID 54080380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).