[1-[4-[(2-bromoacetyl)amino]phenyl]-2-methylpropan-2-yl] carbamate

C13H17BrN2O3 — CID 151464602

IUPAC[1-[4-[(2-bromoacetyl)amino]phenyl]-2-methylpropan-2-yl] carbamate
SMILESCC(C)(Cc1ccc(NC(=O)CBr)cc1)OC(N)=O
InChIInChI=1S/C13H17BrN2O3/c1-13(2,19-12(15)18)7-9-3-5-10(6-4-9)16-11(17)8-14/h3-6H,7-8H2,1-2H3,(H2,15,18)(H,16,17)
InChIKeyPJEKSTTZCYHAFG-UHFFFAOYSA-N
MW329.19 g/mol
LogP2.44
Rot. Bonds5

About [1-[4-[(2-bromoacetyl)amino]phenyl]-2-methylpropan-2-yl] carbamate

[1-[4-[(2-bromoacetyl)amino]phenyl]-2-methylpropan-2-yl] carbamate (PubChem CID 151464602) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is [1-[4-[(2-bromoacetyl)amino]phenyl]-2-methylpropan-2-yl] carbamate.

Molecular Properties

Compound Name[1-[4-[(2-bromoacetyl)amino]phenyl]-2-methylpropan-2-yl] carbamate
PubChem CID151464602
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name[1-[4-[(2-bromoacetyl)amino]phenyl]-2-methylpropan-2-yl] carbamate
SMILESCC(C)(Cc1ccc(NC(=O)CBr)cc1)OC(N)=O
InChIInChI=1S/C13H17BrN2O3/c1-13(2,19-12(15)18)7-9-3-5-10(6-4-9)16-11(17)8-14/h3-6H,7-8H2,1-2H3,(H2,15,18)(H,16,17)
InChIKeyPJEKSTTZCYHAFG-UHFFFAOYSA-N
XLogP2.44
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-(4-iodophenyl)-2-methylpropan-2-yl] carbamate
CID 151461309
[1-[4-(3-bromopropoxy)phenyl]-2-methylpropan-2-yl] carbamate
CID 175277508
2-bromo-N-[4-(carbamoylamino)phenyl]acetamide
CID 63680454
2-bromo-N-[4-[2-[4-[(2-bromoacetyl)amino]phenyl]propan-2-yl]phenyl]acetamide
CID 153321957
2-bromo-N-[4-(hydroxymethyl)phenyl]acetamide
CID 23625045
[1-[4-[[3-(methanesulfonamido)benzoyl]amino]phenyl]-2-methylpropan-2-yl] carbamate
CID 174376730
2-bromo-N-(4-methylphenyl)acetamide;ethane
CID 143583882
[1-(4-bromophenyl)-2-methylpropan-2-yl] acetate
CID 154708023
methyl 4-[(2-bromoacetyl)amino]benzoate
CID 3416406
[4-[(2-bromoacetyl)amino]phenyl]carbamic acid
CID 18543497
2-bromo-N-[4-[2-(methylamino)propyl]phenyl]acetamide
CID 163584070
2-[4-[(2-bromoacetyl)amino]phenyl]ethyl formate
CID 54224709

Frequently Asked Questions

What is the IUPAC name of [1-[4-[(2-bromoacetyl)amino]phenyl]-2-methylpropan-2-yl] carbamate?
The IUPAC name of [1-[4-[(2-bromoacetyl)amino]phenyl]-2-methylpropan-2-yl] carbamate (CID 151464602) is [1-[4-[(2-bromoacetyl)amino]phenyl]-2-methylpropan-2-yl] carbamate.
What is the SMILES notation for [1-[4-[(2-bromoacetyl)amino]phenyl]-2-methylpropan-2-yl] carbamate?
The canonical SMILES for [1-[4-[(2-bromoacetyl)amino]phenyl]-2-methylpropan-2-yl] carbamate is CC(C)(Cc1ccc(NC(=O)CBr)cc1)OC(N)=O.
What is the InChIKey of [1-[4-[(2-bromoacetyl)amino]phenyl]-2-methylpropan-2-yl] carbamate?
The InChIKey is PJEKSTTZCYHAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-13(2,19-12(15)18)7-9-3-5-10(6-4-9)16-11(17)8-14/h3-6H,7-8H2,1-2H3,(H2,15,18)(H,16,17).
What are the key properties of [1-[4-[(2-bromoacetyl)amino]phenyl]-2-methylpropan-2-yl] carbamate?
[1-[4-[(2-bromoacetyl)amino]phenyl]-2-methylpropan-2-yl] carbamate has a molecular weight of 329.19 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[(2-bromoacetyl)amino]phenyl]-2-methylpropan-2-yl] carbamate is sourced from PubChem (CID 151464602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).