tert-butyl N-[(5-amino-2-bromophenyl)methyl]-N-methylcarbamate

C13H19BrN2O2 — CID 59315049

IUPACtert-butyl N-[(5-amino-2-bromophenyl)methyl]-N-methylcarbamate
SMILESCN(Cc1cc(N)ccc1Br)C(=O)OC(C)(C)C
InChIInChI=1S/C13H19BrN2O2/c1-13(2,3)18-12(17)16(4)8-9-7-10(15)5-6-11(9)14/h5-7H,8,15H2,1-4H3
InChIKeyNMRCKRPARXZZEH-UHFFFAOYSA-N
MW315.21 g/mol
LogP3.40
Rot. Bonds2

About tert-butyl N-[(5-amino-2-bromophenyl)methyl]-N-methylcarbamate

tert-butyl N-[(5-amino-2-bromophenyl)methyl]-N-methylcarbamate (PubChem CID 59315049) has the molecular formula C13H19BrN2O2 and a molecular weight of 315.21 g/mol. Its IUPAC name is tert-butyl N-[(5-amino-2-bromophenyl)methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(5-amino-2-bromophenyl)methyl]-N-methylcarbamate
PubChem CID59315049
Molecular FormulaC13H19BrN2O2
Molecular Weight315.21 g/mol
Exact Mass314.06
IUPAC Nametert-butyl N-[(5-amino-2-bromophenyl)methyl]-N-methylcarbamate
SMILESCN(Cc1cc(N)ccc1Br)C(=O)OC(C)(C)C
InChIInChI=1S/C13H19BrN2O2/c1-13(2,3)18-12(17)16(4)8-9-7-10(15)5-6-11(9)14/h5-7H,8,15H2,1-4H3
InChIKeyNMRCKRPARXZZEH-UHFFFAOYSA-N
XLogP3.40
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 53.40
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-[(5-amino-2-bromophenyl)methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(5-amino-2-bromophenyl)methyl]-N-methylcarbamate (CID 59315049) is tert-butyl N-[(5-amino-2-bromophenyl)methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(5-amino-2-bromophenyl)methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(5-amino-2-bromophenyl)methyl]-N-methylcarbamate is CN(Cc1cc(N)ccc1Br)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(5-amino-2-bromophenyl)methyl]-N-methylcarbamate?
The InChIKey is NMRCKRPARXZZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2/c1-13(2,3)18-12(17)16(4)8-9-7-10(15)5-6-11(9)14/h5-7H,8,15H2,1-4H3.
What are the key properties of tert-butyl N-[(5-amino-2-bromophenyl)methyl]-N-methylcarbamate?
tert-butyl N-[(5-amino-2-bromophenyl)methyl]-N-methylcarbamate has a molecular weight of 315.21 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5-amino-2-bromophenyl)methyl]-N-methylcarbamate is sourced from PubChem (CID 59315049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).