N-[1-(2-bromophenyl)ethyl]-2-ethyl-1,3-benzoxazol-5-amine

C17H17BrN2O — CID 63452114

IUPACN-[1-(2-bromophenyl)ethyl]-2-ethyl-1,3-benzoxazol-5-amine
SMILESCCc1nc2cc(NC(C)c3ccccc3Br)ccc2o1
InChIInChI=1S/C17H17BrN2O/c1-3-17-20-15-10-12(8-9-16(15)21-17)19-11(2)13-6-4-5-7-14(13)18/h4-11,19H,3H2,1-2H3
InChIKeyMEVVVVVLXQWYOL-UHFFFAOYSA-N
MW345.24 g/mol
LogP5.33
Rot. Bonds4

About N-[1-(2-bromophenyl)ethyl]-2-ethyl-1,3-benzoxazol-5-amine

N-[1-(2-bromophenyl)ethyl]-2-ethyl-1,3-benzoxazol-5-amine (PubChem CID 63452114) has the molecular formula C17H17BrN2O and a molecular weight of 345.24 g/mol. Its IUPAC name is N-[1-(2-bromophenyl)ethyl]-2-ethyl-1,3-benzoxazol-5-amine.

Molecular Properties

Compound NameN-[1-(2-bromophenyl)ethyl]-2-ethyl-1,3-benzoxazol-5-amine
PubChem CID63452114
Molecular FormulaC17H17BrN2O
Molecular Weight345.24 g/mol
Exact Mass344.05
IUPAC NameN-[1-(2-bromophenyl)ethyl]-2-ethyl-1,3-benzoxazol-5-amine
SMILESCCc1nc2cc(NC(C)c3ccccc3Br)ccc2o1
InChIInChI=1S/C17H17BrN2O/c1-3-17-20-15-10-12(8-9-16(15)21-17)19-11(2)13-6-4-5-7-14(13)18/h4-11,19H,3H2,1-2H3
InChIKeyMEVVVVVLXQWYOL-UHFFFAOYSA-N
XLogP5.33
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.24
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bromophenyl)ethyl]-2-ethyl-1,3-benzoxazol-5-amine?
The IUPAC name of N-[1-(2-bromophenyl)ethyl]-2-ethyl-1,3-benzoxazol-5-amine (CID 63452114) is N-[1-(2-bromophenyl)ethyl]-2-ethyl-1,3-benzoxazol-5-amine.
What is the SMILES notation for N-[1-(2-bromophenyl)ethyl]-2-ethyl-1,3-benzoxazol-5-amine?
The canonical SMILES for N-[1-(2-bromophenyl)ethyl]-2-ethyl-1,3-benzoxazol-5-amine is CCc1nc2cc(NC(C)c3ccccc3Br)ccc2o1.
What is the InChIKey of N-[1-(2-bromophenyl)ethyl]-2-ethyl-1,3-benzoxazol-5-amine?
The InChIKey is MEVVVVVLXQWYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O/c1-3-17-20-15-10-12(8-9-16(15)21-17)19-11(2)13-6-4-5-7-14(13)18/h4-11,19H,3H2,1-2H3.
What are the key properties of N-[1-(2-bromophenyl)ethyl]-2-ethyl-1,3-benzoxazol-5-amine?
N-[1-(2-bromophenyl)ethyl]-2-ethyl-1,3-benzoxazol-5-amine has a molecular weight of 345.24 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bromophenyl)ethyl]-2-ethyl-1,3-benzoxazol-5-amine is sourced from PubChem (CID 63452114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).