methyl N-[(4-bromophenyl)methyl]-N-tert-butylcarbamate

C13H18BrNO2 — CID 142744297

IUPACmethyl N-[(4-bromophenyl)methyl]-N-tert-butylcarbamate
SMILESCOC(=O)N(Cc1ccc(Br)cc1)C(C)(C)C
InChIInChI=1S/C13H18BrNO2/c1-13(2,3)15(12(16)17-4)9-10-5-7-11(14)8-6-10/h5-8H,9H2,1-4H3
InChIKeyCVCNBNQBPRQVKX-UHFFFAOYSA-N
MW300.20 g/mol
LogP3.82
Rot. Bonds2

About methyl N-[(4-bromophenyl)methyl]-N-tert-butylcarbamate

methyl N-[(4-bromophenyl)methyl]-N-tert-butylcarbamate (PubChem CID 142744297) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is methyl N-[(4-bromophenyl)methyl]-N-tert-butylcarbamate.

Molecular Properties

Compound Namemethyl N-[(4-bromophenyl)methyl]-N-tert-butylcarbamate
PubChem CID142744297
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Namemethyl N-[(4-bromophenyl)methyl]-N-tert-butylcarbamate
SMILESCOC(=O)N(Cc1ccc(Br)cc1)C(C)(C)C
InChIInChI=1S/C13H18BrNO2/c1-13(2,3)15(12(16)17-4)9-10-5-7-11(14)8-6-10/h5-8H,9H2,1-4H3
InChIKeyCVCNBNQBPRQVKX-UHFFFAOYSA-N
XLogP3.82
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl N-[(5-bromo-1H-pyrrol-3-yl)methyl]-N-tert-butylcarbamate
CID 142694488
(3-bromophenyl)methyl-tert-butylcarbamic acid
CID 66590853
methyl 2-[(4-bromophenyl)methyl-methylamino]propanoate
CID 60705767
N-[(4-bromophenyl)methyl]-2-(ethylamino)-N,2-dimethylpropanamide
CID 62835487
methyl 4-[(4-bromophenyl)methyl-methylamino]butanoate
CID 61415832
methyl (2R)-2-amino-3-(4-bromophenyl)-2-methylpropanoate;hydrochloride
CID 56972079
3-(4-bromophenyl)-1-tert-butyl-1-ethylurea
CID 108869301
tert-butyl N-[(4-bromophenyl)methyl]-N-[2-hydroxy-2-(2-methylpropoxy)ethyl]carbamate
CID 126677137
2-[[(2S)-2-[(4-bromophenyl)methyl-methoxycarbonylamino]-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]-oxaloamino]benzoic acid
CID 70007662
N-benzyl-5-bromo-N-tert-butyl-2-chlorobenzamide
CID 2954043
[4-(bromomethyl)-6-methyl-2-pyridinyl] N-tert-butyl-N-[(4-methoxyphenyl)methyl]carbamate
CID 175071081
2-(4-bromophenyl)propyl-tert-butylcarbamic acid
CID 22996525

Frequently Asked Questions

What is the IUPAC name of methyl N-[(4-bromophenyl)methyl]-N-tert-butylcarbamate?
The IUPAC name of methyl N-[(4-bromophenyl)methyl]-N-tert-butylcarbamate (CID 142744297) is methyl N-[(4-bromophenyl)methyl]-N-tert-butylcarbamate.
What is the SMILES notation for methyl N-[(4-bromophenyl)methyl]-N-tert-butylcarbamate?
The canonical SMILES for methyl N-[(4-bromophenyl)methyl]-N-tert-butylcarbamate is COC(=O)N(Cc1ccc(Br)cc1)C(C)(C)C.
What is the InChIKey of methyl N-[(4-bromophenyl)methyl]-N-tert-butylcarbamate?
The InChIKey is CVCNBNQBPRQVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-13(2,3)15(12(16)17-4)9-10-5-7-11(14)8-6-10/h5-8H,9H2,1-4H3.
What are the key properties of methyl N-[(4-bromophenyl)methyl]-N-tert-butylcarbamate?
methyl N-[(4-bromophenyl)methyl]-N-tert-butylcarbamate has a molecular weight of 300.20 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(4-bromophenyl)methyl]-N-tert-butylcarbamate is sourced from PubChem (CID 142744297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).