tert-butyl N-[(4-bromo-2-methoxyphenyl)methyl]carbamate

C13H18BrNO3 — CID 121272741

IUPACtert-butyl N-[(4-bromo-2-methoxyphenyl)methyl]carbamate
SMILESCOc1cc(Br)ccc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C13H18BrNO3/c1-13(2,3)18-12(16)15-8-9-5-6-10(14)7-11(9)17-4/h5-7H,8H2,1-4H3,(H,15,16)
InChIKeyDXLAVHKJFBOWEI-UHFFFAOYSA-N
MW316.19 g/mol
LogP3.48
Rot. Bonds3

About tert-butyl N-[(4-bromo-2-methoxyphenyl)methyl]carbamate

tert-butyl N-[(4-bromo-2-methoxyphenyl)methyl]carbamate (PubChem CID 121272741) has the molecular formula C13H18BrNO3 and a molecular weight of 316.19 g/mol. Its IUPAC name is tert-butyl N-[(4-bromo-2-methoxyphenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-bromo-2-methoxyphenyl)methyl]carbamate
PubChem CID121272741
Molecular FormulaC13H18BrNO3
Molecular Weight316.19 g/mol
Exact Mass315.05
IUPAC Nametert-butyl N-[(4-bromo-2-methoxyphenyl)methyl]carbamate
SMILESCOc1cc(Br)ccc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C13H18BrNO3/c1-13(2,3)18-12(16)15-8-9-5-6-10(14)7-11(9)17-4/h5-7H,8H2,1-4H3,(H,15,16)
InChIKeyDXLAVHKJFBOWEI-UHFFFAOYSA-N
XLogP3.48
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.19
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromophenoxy)butan-2-yl N-benzylcarbamate
CID 10948846
tert-butyl N-[(4-bromo-2-hydroxyphenyl)methyl]carbamate
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tert-butyl N-[2-[(2-methoxyphenyl)methylamino]ethyl]carbamate
CID 19597309
6-Bromo-3,4-dihydro-2H-1,3-benzoxazin-2-one
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tert-butyl N-[(1S)-1-(4-bromo-2-hydroxyphenyl)ethyl]carbamate
CID 165996550
ethyl N-(6-bromo-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamate
CID 11163246
N-[(4-bromo-2-methoxyphenyl)methyl]-N-methylprop-2-yn-1-amine
CID 155564828
1-(5-bromo-2-methoxyphenyl)-N-methylmethanamine
CID 775466
Phenyl (2-methoxybenzyl)carbamate
CID 19711159
(4-Bromo-2-methoxyphenyl)methanamine
CID 22556940
(4-bromophenyl) N-benzylcarbamate
CID 2802351
{[4-Bromo-2-(4-methylphenoxy)phenyl]methyl}(methyl)amine
CID 43282478

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-bromo-2-methoxyphenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(4-bromo-2-methoxyphenyl)methyl]carbamate (CID 121272741) is tert-butyl N-[(4-bromo-2-methoxyphenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4-bromo-2-methoxyphenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(4-bromo-2-methoxyphenyl)methyl]carbamate is COc1cc(Br)ccc1CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(4-bromo-2-methoxyphenyl)methyl]carbamate?
The InChIKey is DXLAVHKJFBOWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3/c1-13(2,3)18-12(16)15-8-9-5-6-10(14)7-11(9)17-4/h5-7H,8H2,1-4H3,(H,15,16).
What are the key properties of tert-butyl N-[(4-bromo-2-methoxyphenyl)methyl]carbamate?
tert-butyl N-[(4-bromo-2-methoxyphenyl)methyl]carbamate has a molecular weight of 316.19 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-bromo-2-methoxyphenyl)methyl]carbamate is sourced from PubChem (CID 121272741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).