tert-butyl N-[2-(2-bromo-5-methoxyanilino)ethyl]carbamate

C14H21BrN2O3 — CID 115877169

IUPACtert-butyl N-[2-(2-bromo-5-methoxyanilino)ethyl]carbamate
SMILESCOc1ccc(Br)c(NCCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C14H21BrN2O3/c1-14(2,3)20-13(18)17-8-7-16-12-9-10(19-4)5-6-11(12)15/h5-6,9,16H,7-8H2,1-4H3,(H,17,18)
InChIKeyUZCHVKNVCXCFQO-UHFFFAOYSA-N
MW345.24 g/mol
LogP3.39
Rot. Bonds5

About tert-butyl N-[2-(2-bromo-5-methoxyanilino)ethyl]carbamate

tert-butyl N-[2-(2-bromo-5-methoxyanilino)ethyl]carbamate (PubChem CID 115877169) has the molecular formula C14H21BrN2O3 and a molecular weight of 345.24 g/mol. Its IUPAC name is tert-butyl N-[2-(2-bromo-5-methoxyanilino)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(2-bromo-5-methoxyanilino)ethyl]carbamate
PubChem CID115877169
Molecular FormulaC14H21BrN2O3
Molecular Weight345.24 g/mol
Exact Mass344.07
IUPAC Nametert-butyl N-[2-(2-bromo-5-methoxyanilino)ethyl]carbamate
SMILESCOc1ccc(Br)c(NCCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C14H21BrN2O3/c1-14(2,3)20-13(18)17-8-7-16-12-9-10(19-4)5-6-11(12)15/h5-6,9,16H,7-8H2,1-4H3,(H,17,18)
InChIKeyUZCHVKNVCXCFQO-UHFFFAOYSA-N
XLogP3.39
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-(4-methoxyanilino)ethyl]carbamate
CID 112689424
3-(2-bromo-5-methoxyanilino)-2,2-dimethylpropanoic acid
CID 79624596
tert-butyl N-[2-[(4-methoxybenzoyl)amino]ethyl]carbamate
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tert-butyl N-[2-[(2,4-dimethoxyphenyl)methylamino]ethyl]carbamate
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tert-butyl N-[4-methoxy-2-(3-methylbutylamino)phenyl]carbamate
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tert-butyl N-[2-[(2-bromophenyl)carbamoylamino]ethyl]carbamate
CID 108864539
tert-butyl N-[2-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-2-oxoethyl]carbamate
CID 59559647
tert-butyl N-[2-(4-isocyano-2-methoxyanilino)ethyl]carbamate
CID 171735335
tert-butyl N-[2-(4-bromoanilino)ethyl]carbamate
CID 69234723
tert-butyl N-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]ethyl]carbamate
CID 165340759
3-(2-bromo-5-methoxyanilino)-N'-hydroxypropanimidamide
CID 77069982
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CID 107239738

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(2-bromo-5-methoxyanilino)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(2-bromo-5-methoxyanilino)ethyl]carbamate (CID 115877169) is tert-butyl N-[2-(2-bromo-5-methoxyanilino)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(2-bromo-5-methoxyanilino)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(2-bromo-5-methoxyanilino)ethyl]carbamate is COc1ccc(Br)c(NCCNC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[2-(2-bromo-5-methoxyanilino)ethyl]carbamate?
The InChIKey is UZCHVKNVCXCFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O3/c1-14(2,3)20-13(18)17-8-7-16-12-9-10(19-4)5-6-11(12)15/h5-6,9,16H,7-8H2,1-4H3,(H,17,18).
What are the key properties of tert-butyl N-[2-(2-bromo-5-methoxyanilino)ethyl]carbamate?
tert-butyl N-[2-(2-bromo-5-methoxyanilino)ethyl]carbamate has a molecular weight of 345.24 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(2-bromo-5-methoxyanilino)ethyl]carbamate is sourced from PubChem (CID 115877169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).