tert-butyl N-[(3-aminophenyl)methyl]-N-methylcarbamate

C13H20N2O2 — CID 10847423

IUPACtert-butyl N-[(3-aminophenyl)methyl]-N-methylcarbamate
SMILESCN(Cc1cccc(N)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C13H20N2O2/c1-13(2,3)17-12(16)15(4)9-10-6-5-7-11(14)8-10/h5-8H,9,14H2,1-4H3
InChIKeyWKSUFZUBKZRSME-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.64
Rot. Bonds2

About tert-butyl N-[(3-aminophenyl)methyl]-N-methylcarbamate

tert-butyl N-[(3-aminophenyl)methyl]-N-methylcarbamate (PubChem CID 10847423) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is tert-butyl N-[(3-aminophenyl)methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(3-aminophenyl)methyl]-N-methylcarbamate
PubChem CID10847423
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Nametert-butyl N-[(3-aminophenyl)methyl]-N-methylcarbamate
SMILESCN(Cc1cccc(N)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C13H20N2O2/c1-13(2,3)17-12(16)15(4)9-10-6-5-7-11(14)8-10/h5-8H,9,14H2,1-4H3
InChIKeyWKSUFZUBKZRSME-UHFFFAOYSA-N
XLogP2.64
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3-aminophenyl)methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(3-aminophenyl)methyl]-N-methylcarbamate (CID 10847423) is tert-butyl N-[(3-aminophenyl)methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(3-aminophenyl)methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(3-aminophenyl)methyl]-N-methylcarbamate is CN(Cc1cccc(N)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3-aminophenyl)methyl]-N-methylcarbamate?
The InChIKey is WKSUFZUBKZRSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-13(2,3)17-12(16)15(4)9-10-6-5-7-11(14)8-10/h5-8H,9,14H2,1-4H3.
What are the key properties of tert-butyl N-[(3-aminophenyl)methyl]-N-methylcarbamate?
tert-butyl N-[(3-aminophenyl)methyl]-N-methylcarbamate has a molecular weight of 236.31 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3-aminophenyl)methyl]-N-methylcarbamate is sourced from PubChem (CID 10847423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).