N-(2-bromoethyl)-N-ethyl-1,3-benzoxazol-2-amine

C11H13BrN2O — CID 80672616

IUPACN-(2-bromoethyl)-N-ethyl-1,3-benzoxazol-2-amine
SMILESCCN(CCBr)c1nc2ccccc2o1
InChIInChI=1S/C11H13BrN2O/c1-2-14(8-7-12)11-13-9-5-3-4-6-10(9)15-11/h3-6H,2,7-8H2,1H3
InChIKeyAULNYUHOLFEFJN-UHFFFAOYSA-N
MW269.14 g/mol
LogP3.05
Rot. Bonds4

About N-(2-bromoethyl)-N-ethyl-1,3-benzoxazol-2-amine

N-(2-bromoethyl)-N-ethyl-1,3-benzoxazol-2-amine (PubChem CID 80672616) has the molecular formula C11H13BrN2O and a molecular weight of 269.14 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-ethyl-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-ethyl-1,3-benzoxazol-2-amine
PubChem CID80672616
Molecular FormulaC11H13BrN2O
Molecular Weight269.14 g/mol
Exact Mass268.02
IUPAC NameN-(2-bromoethyl)-N-ethyl-1,3-benzoxazol-2-amine
SMILESCCN(CCBr)c1nc2ccccc2o1
InChIInChI=1S/C11H13BrN2O/c1-2-14(8-7-12)11-13-9-5-3-4-6-10(9)15-11/h3-6H,2,7-8H2,1H3
InChIKeyAULNYUHOLFEFJN-UHFFFAOYSA-N
XLogP3.05
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.14
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-ethyl-1,3-benzoxazol-2-amine?
The IUPAC name of N-(2-bromoethyl)-N-ethyl-1,3-benzoxazol-2-amine (CID 80672616) is N-(2-bromoethyl)-N-ethyl-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-(2-bromoethyl)-N-ethyl-1,3-benzoxazol-2-amine?
The canonical SMILES for N-(2-bromoethyl)-N-ethyl-1,3-benzoxazol-2-amine is CCN(CCBr)c1nc2ccccc2o1.
What is the InChIKey of N-(2-bromoethyl)-N-ethyl-1,3-benzoxazol-2-amine?
The InChIKey is AULNYUHOLFEFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O/c1-2-14(8-7-12)11-13-9-5-3-4-6-10(9)15-11/h3-6H,2,7-8H2,1H3.
What are the key properties of N-(2-bromoethyl)-N-ethyl-1,3-benzoxazol-2-amine?
N-(2-bromoethyl)-N-ethyl-1,3-benzoxazol-2-amine has a molecular weight of 269.14 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-ethyl-1,3-benzoxazol-2-amine is sourced from PubChem (CID 80672616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).