tert-butyl N-[2-[(5-bromo-1,3-benzoxazol-2-yl)amino]ethyl]carbamate

C14H18BrN3O3 — CID 162755847

IUPACtert-butyl N-[2-[(5-bromo-1,3-benzoxazol-2-yl)amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNc1nc2cc(Br)ccc2o1
InChIInChI=1S/C14H18BrN3O3/c1-14(2,3)21-13(19)17-7-6-16-12-18-10-8-9(15)4-5-11(10)20-12/h4-5,8H,6-7H2,1-3H3,(H,16,18)(H,17,19)
InChIKeyQSWGJMAVATUVHR-UHFFFAOYSA-N
MW356.22 g/mol
LogP3.53
Rot. Bonds4

About tert-butyl N-[2-[(5-bromo-1,3-benzoxazol-2-yl)amino]ethyl]carbamate

tert-butyl N-[2-[(5-bromo-1,3-benzoxazol-2-yl)amino]ethyl]carbamate (PubChem CID 162755847) has the molecular formula C14H18BrN3O3 and a molecular weight of 356.22 g/mol. Its IUPAC name is tert-butyl N-[2-[(5-bromo-1,3-benzoxazol-2-yl)amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(5-bromo-1,3-benzoxazol-2-yl)amino]ethyl]carbamate
PubChem CID162755847
Molecular FormulaC14H18BrN3O3
Molecular Weight356.22 g/mol
Exact Mass355.05
IUPAC Nametert-butyl N-[2-[(5-bromo-1,3-benzoxazol-2-yl)amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNc1nc2cc(Br)ccc2o1
InChIInChI=1S/C14H18BrN3O3/c1-14(2,3)21-13(19)17-7-6-16-12-18-10-8-9(15)4-5-11(10)20-12/h4-5,8H,6-7H2,1-3H3,(H,16,18)(H,17,19)
InChIKeyQSWGJMAVATUVHR-UHFFFAOYSA-N
XLogP3.53
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[(5-dodecyl-1,3-benzoxazol-2-yl)amino]ethyl]carbamate
CID 162755843
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tert-butyl N-[(5-bromo-1,3-benzothiazol-2-yl)methyl]carbamate
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tert-butyl N-[2-(4-bromo-2-nitroanilino)ethyl]carbamate
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tert-butyl N-[2-(5-bromo-2-nitroanilino)ethyl]carbamate
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tert-butyl 3-(5-bromo-1,3-benzoxazol-2-yl)azetidine-1-carboxylate
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tert-butyl N-[(7-bromo-4-oxochromen-2-yl)methyl]carbamate
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tert-butyl N-[2-[4-(7-bromoquinoxalin-2-yl)pyrazol-1-yl]ethyl]carbamate
CID 146020705
tert-butyl N-[3-[(2-cyclopropyl-1,3-benzoxazol-5-yl)amino]propyl]carbamate
CID 113269152

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(5-bromo-1,3-benzoxazol-2-yl)amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(5-bromo-1,3-benzoxazol-2-yl)amino]ethyl]carbamate (CID 162755847) is tert-butyl N-[2-[(5-bromo-1,3-benzoxazol-2-yl)amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(5-bromo-1,3-benzoxazol-2-yl)amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(5-bromo-1,3-benzoxazol-2-yl)amino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNc1nc2cc(Br)ccc2o1.
What is the InChIKey of tert-butyl N-[2-[(5-bromo-1,3-benzoxazol-2-yl)amino]ethyl]carbamate?
The InChIKey is QSWGJMAVATUVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O3/c1-14(2,3)21-13(19)17-7-6-16-12-18-10-8-9(15)4-5-11(10)20-12/h4-5,8H,6-7H2,1-3H3,(H,16,18)(H,17,19).
What are the key properties of tert-butyl N-[2-[(5-bromo-1,3-benzoxazol-2-yl)amino]ethyl]carbamate?
tert-butyl N-[2-[(5-bromo-1,3-benzoxazol-2-yl)amino]ethyl]carbamate has a molecular weight of 356.22 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(5-bromo-1,3-benzoxazol-2-yl)amino]ethyl]carbamate is sourced from PubChem (CID 162755847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).