tert-butyl N-(3-amino-4-methylphenyl)carbamate;hydrobromide

C12H19BrN2O2 — CID 131885239

IUPACtert-butyl N-(3-amino-4-methylphenyl)carbamate;hydrobromide
SMILESBr.Cc1ccc(NC(=O)OC(C)(C)C)cc1N
InChIInChI=1S/C12H18N2O2.BrH/c1-8-5-6-9(7-10(8)13)14-11(15)16-12(2,3)4;/h5-7H,13H2,1-4H3,(H,14,15);1H
InChIKeyMETDWMREXUSBGK-UHFFFAOYSA-N
MW303.20 g/mol
LogP3.50
Rot. Bonds1

About tert-butyl N-(3-amino-4-methylphenyl)carbamate;hydrobromide

tert-butyl N-(3-amino-4-methylphenyl)carbamate;hydrobromide (PubChem CID 131885239) has the molecular formula C12H19BrN2O2 and a molecular weight of 303.20 g/mol. Its IUPAC name is tert-butyl N-(3-amino-4-methylphenyl)carbamate;hydrobromide.

Molecular Properties

Compound Nametert-butyl N-(3-amino-4-methylphenyl)carbamate;hydrobromide
PubChem CID131885239
Molecular FormulaC12H19BrN2O2
Molecular Weight303.20 g/mol
Exact Mass302.06
IUPAC Nametert-butyl N-(3-amino-4-methylphenyl)carbamate;hydrobromide
SMILESBr.Cc1ccc(NC(=O)OC(C)(C)C)cc1N
InChIInChI=1S/C12H18N2O2.BrH/c1-8-5-6-9(7-10(8)13)14-11(15)16-12(2,3)4;/h5-7H,13H2,1-4H3,(H,14,15);1H
InChIKeyMETDWMREXUSBGK-UHFFFAOYSA-N
XLogP3.50
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.20
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-methyl-4-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenyl]carbamate
CID 132820274
tert-butyl N-[3-(hydroxymethyl)-4-methylphenyl]carbamate
CID 58614987
CID 164562081
CID 164562081
tert-butyl N-(4-acetamido-3-methylphenyl)carbamate
CID 65142696
chloromethyl 2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 165440698
tert-butyl N-(4-formyl-3-methylphenyl)carbamate
CID 84797413
tert-butyl N-(1,3-dimethylindol-5-yl)carbamate
CID 90162227
tert-butyl N-(3-isocyanato-4-methylphenyl)carbamate
CID 71331875
tert-butyl N-(3-bromo-4-methylphenyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
CID 158687232
tert-butyl N-(5-amino-2-methylphenyl)carbamate
CID 10799065
tert-butyl N-(3-amino-2,6-dimethylphenyl)carbamate
CID 24700779
tert-butyl N-[3-amino-4-[2-(2-amino-5-methylphenoxy)ethoxy]phenyl]carbamate
CID 15863515

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-amino-4-methylphenyl)carbamate;hydrobromide?
The IUPAC name of tert-butyl N-(3-amino-4-methylphenyl)carbamate;hydrobromide (CID 131885239) is tert-butyl N-(3-amino-4-methylphenyl)carbamate;hydrobromide.
What is the SMILES notation for tert-butyl N-(3-amino-4-methylphenyl)carbamate;hydrobromide?
The canonical SMILES for tert-butyl N-(3-amino-4-methylphenyl)carbamate;hydrobromide is Br.Cc1ccc(NC(=O)OC(C)(C)C)cc1N.
What is the InChIKey of tert-butyl N-(3-amino-4-methylphenyl)carbamate;hydrobromide?
The InChIKey is METDWMREXUSBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2.BrH/c1-8-5-6-9(7-10(8)13)14-11(15)16-12(2,3)4;/h5-7H,13H2,1-4H3,(H,14,15);1H.
What are the key properties of tert-butyl N-(3-amino-4-methylphenyl)carbamate;hydrobromide?
tert-butyl N-(3-amino-4-methylphenyl)carbamate;hydrobromide has a molecular weight of 303.20 g/mol, XLogP of 3.50, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-amino-4-methylphenyl)carbamate;hydrobromide is sourced from PubChem (CID 131885239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).