methyl N-[[1-(2-bromophenyl)-2-methylpropan-2-yl]amino]carbamate

C12H17BrN2O2 — CID 174730067

IUPACmethyl N-[[1-(2-bromophenyl)-2-methylpropan-2-yl]amino]carbamate
SMILESCOC(=O)NNC(C)(C)Cc1ccccc1Br
InChIInChI=1S/C12H17BrN2O2/c1-12(2,15-14-11(16)17-3)8-9-6-4-5-7-10(9)13/h4-7,15H,8H2,1-3H3,(H,14,16)
InChIKeyQOBZERQTEKYJHM-UHFFFAOYSA-N
MW301.18 g/mol
LogP2.63
Rot. Bonds4

About methyl N-[[1-(2-bromophenyl)-2-methylpropan-2-yl]amino]carbamate

methyl N-[[1-(2-bromophenyl)-2-methylpropan-2-yl]amino]carbamate (PubChem CID 174730067) has the molecular formula C12H17BrN2O2 and a molecular weight of 301.18 g/mol. Its IUPAC name is methyl N-[[1-(2-bromophenyl)-2-methylpropan-2-yl]amino]carbamate.

Molecular Properties

Compound Namemethyl N-[[1-(2-bromophenyl)-2-methylpropan-2-yl]amino]carbamate
PubChem CID174730067
Molecular FormulaC12H17BrN2O2
Molecular Weight301.18 g/mol
Exact Mass300.05
IUPAC Namemethyl N-[[1-(2-bromophenyl)-2-methylpropan-2-yl]amino]carbamate
SMILESCOC(=O)NNC(C)(C)Cc1ccccc1Br
InChIInChI=1S/C12H17BrN2O2/c1-12(2,15-14-11(16)17-3)8-9-6-4-5-7-10(9)13/h4-7,15H,8H2,1-3H3,(H,14,16)
InChIKeyQOBZERQTEKYJHM-UHFFFAOYSA-N
XLogP2.63
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[[1-(2-bromophenyl)-2-methylpropan-2-yl]amino]carbamate?
The IUPAC name of methyl N-[[1-(2-bromophenyl)-2-methylpropan-2-yl]amino]carbamate (CID 174730067) is methyl N-[[1-(2-bromophenyl)-2-methylpropan-2-yl]amino]carbamate.
What is the SMILES notation for methyl N-[[1-(2-bromophenyl)-2-methylpropan-2-yl]amino]carbamate?
The canonical SMILES for methyl N-[[1-(2-bromophenyl)-2-methylpropan-2-yl]amino]carbamate is COC(=O)NNC(C)(C)Cc1ccccc1Br.
What is the InChIKey of methyl N-[[1-(2-bromophenyl)-2-methylpropan-2-yl]amino]carbamate?
The InChIKey is QOBZERQTEKYJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2/c1-12(2,15-14-11(16)17-3)8-9-6-4-5-7-10(9)13/h4-7,15H,8H2,1-3H3,(H,14,16).
What are the key properties of methyl N-[[1-(2-bromophenyl)-2-methylpropan-2-yl]amino]carbamate?
methyl N-[[1-(2-bromophenyl)-2-methylpropan-2-yl]amino]carbamate has a molecular weight of 301.18 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[1-(2-bromophenyl)-2-methylpropan-2-yl]amino]carbamate is sourced from PubChem (CID 174730067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).