3-[[2-(4-bromophenoxy)ethyl-methylamino]methyl]-1,3-benzoxazol-2-one

C17H17BrN2O3 — CID 17467843

IUPAC3-[[2-(4-bromophenoxy)ethyl-methylamino]methyl]-1,3-benzoxazol-2-one
SMILESCN(CCOc1ccc(Br)cc1)Cn1c(=O)oc2ccccc21
InChIInChI=1S/C17H17BrN2O3/c1-19(10-11-22-14-8-6-13(18)7-9-14)12-20-15-4-2-3-5-16(15)23-17(20)21/h2-9H,10-12H2,1H3
InChIKeyIWNVNNPTNQBDIQ-UHFFFAOYSA-N
MW377.24 g/mol
LogP3.33
Rot. Bonds6

About 3-[[2-(4-bromophenoxy)ethyl-methylamino]methyl]-1,3-benzoxazol-2-one

3-[[2-(4-bromophenoxy)ethyl-methylamino]methyl]-1,3-benzoxazol-2-one (PubChem CID 17467843) has the molecular formula C17H17BrN2O3 and a molecular weight of 377.24 g/mol. Its IUPAC name is 3-[[2-(4-bromophenoxy)ethyl-methylamino]methyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[[2-(4-bromophenoxy)ethyl-methylamino]methyl]-1,3-benzoxazol-2-one
PubChem CID17467843
Molecular FormulaC17H17BrN2O3
Molecular Weight377.24 g/mol
Exact Mass376.04
IUPAC Name3-[[2-(4-bromophenoxy)ethyl-methylamino]methyl]-1,3-benzoxazol-2-one
SMILESCN(CCOc1ccc(Br)cc1)Cn1c(=O)oc2ccccc21
InChIInChI=1S/C17H17BrN2O3/c1-19(10-11-22-14-8-6-13(18)7-9-14)12-20-15-4-2-3-5-16(15)23-17(20)21/h2-9H,10-12H2,1H3
InChIKeyIWNVNNPTNQBDIQ-UHFFFAOYSA-N
XLogP3.33
TPSA47.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.24
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]ethyl]-1,3-benzoxazol-2-one
CID 46573434
2-(4-methoxyphenoxy)ethyl-methyl-[(2-oxo-1,3-benzoxazol-3-yl)methyl]azanium
CID 9451155
3-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-1,3-benzoxazol-2-one
CID 9318404
3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-1,3-benzoxazol-2-one
CID 8892909
2-(4-bromophenoxy)-N-[(2-chlorophenyl)methyl]-N-methylethanamine
CID 60646418
2-(4-bromophenoxy)-N-(2-chloroethyl)-N-methylethanamine
CID 63386918
3-[(2-bromo-5-methoxyphenyl)methyl]-1,3-benzoxazol-2-one
CID 65325780
N,N-dimethyl-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 672457
2-(4-fluorophenoxy)ethyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8727481
3-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-1,3-benzoxazol-2-one
CID 9282371
N-[2-(4-bromophenoxy)ethyl]-3-methoxy-N-methylpropan-1-amine
CID 60970554
3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-benzoxazol-2-one
CID 27374839

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-bromophenoxy)ethyl-methylamino]methyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[[2-(4-bromophenoxy)ethyl-methylamino]methyl]-1,3-benzoxazol-2-one (CID 17467843) is 3-[[2-(4-bromophenoxy)ethyl-methylamino]methyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[[2-(4-bromophenoxy)ethyl-methylamino]methyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[[2-(4-bromophenoxy)ethyl-methylamino]methyl]-1,3-benzoxazol-2-one is CN(CCOc1ccc(Br)cc1)Cn1c(=O)oc2ccccc21.
What is the InChIKey of 3-[[2-(4-bromophenoxy)ethyl-methylamino]methyl]-1,3-benzoxazol-2-one?
The InChIKey is IWNVNNPTNQBDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O3/c1-19(10-11-22-14-8-6-13(18)7-9-14)12-20-15-4-2-3-5-16(15)23-17(20)21/h2-9H,10-12H2,1H3.
What are the key properties of 3-[[2-(4-bromophenoxy)ethyl-methylamino]methyl]-1,3-benzoxazol-2-one?
3-[[2-(4-bromophenoxy)ethyl-methylamino]methyl]-1,3-benzoxazol-2-one has a molecular weight of 377.24 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-bromophenoxy)ethyl-methylamino]methyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 17467843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).