tert-butyl N-[(2-amino-5-bromophenyl)methyl]carbamate

C12H17BrN2O2 — CID 154881554

IUPACtert-butyl N-[(2-amino-5-bromophenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc(Br)ccc1N
InChIInChI=1S/C12H17BrN2O2/c1-12(2,3)17-11(16)15-7-8-6-9(13)4-5-10(8)14/h4-6H,7,14H2,1-3H3,(H,15,16)
InChIKeyNQFNAHFFPTVJTD-UHFFFAOYSA-N
MW301.18 g/mol
LogP3.06
Rot. Bonds2

About tert-butyl N-[(2-amino-5-bromophenyl)methyl]carbamate

tert-butyl N-[(2-amino-5-bromophenyl)methyl]carbamate (PubChem CID 154881554) has the molecular formula C12H17BrN2O2 and a molecular weight of 301.18 g/mol. Its IUPAC name is tert-butyl N-[(2-amino-5-bromophenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-amino-5-bromophenyl)methyl]carbamate
PubChem CID154881554
Molecular FormulaC12H17BrN2O2
Molecular Weight301.18 g/mol
Exact Mass300.05
IUPAC Nametert-butyl N-[(2-amino-5-bromophenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc(Br)ccc1N
InChIInChI=1S/C12H17BrN2O2/c1-12(2,3)17-11(16)15-7-8-6-9(13)4-5-10(8)14/h4-6H,7,14H2,1-3H3,(H,15,16)
InChIKeyNQFNAHFFPTVJTD-UHFFFAOYSA-N
XLogP3.06
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-amino-5-bromophenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(2-amino-5-bromophenyl)methyl]carbamate (CID 154881554) is tert-butyl N-[(2-amino-5-bromophenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2-amino-5-bromophenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(2-amino-5-bromophenyl)methyl]carbamate is CC(C)(C)OC(=O)NCc1cc(Br)ccc1N.
What is the InChIKey of tert-butyl N-[(2-amino-5-bromophenyl)methyl]carbamate?
The InChIKey is NQFNAHFFPTVJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2/c1-12(2,3)17-11(16)15-7-8-6-9(13)4-5-10(8)14/h4-6H,7,14H2,1-3H3,(H,15,16).
What are the key properties of tert-butyl N-[(2-amino-5-bromophenyl)methyl]carbamate?
tert-butyl N-[(2-amino-5-bromophenyl)methyl]carbamate has a molecular weight of 301.18 g/mol, XLogP of 3.06, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-amino-5-bromophenyl)methyl]carbamate is sourced from PubChem (CID 154881554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).