3-[1-amino-2-[(5-chloro-1,2-benzoxazol-3-yl)oxy]ethyl]phenol

C15H13ClN2O3 — CID 23368377

IUPAC3-[1-amino-2-[(5-chloro-1,2-benzoxazol-3-yl)oxy]ethyl]phenol
SMILESNC(COc1noc2ccc(Cl)cc12)c1cccc(O)c1
InChIInChI=1S/C15H13ClN2O3/c16-10-4-5-14-12(7-10)15(18-21-14)20-8-13(17)9-2-1-3-11(19)6-9/h1-7,13,19H,8,17H2
InChIKeyIWUJPNVOIKLXRW-UHFFFAOYSA-N
MW304.73 g/mol
LogP3.27
Rot. Bonds4

About 3-[1-amino-2-[(5-chloro-1,2-benzoxazol-3-yl)oxy]ethyl]phenol

3-[1-amino-2-[(5-chloro-1,2-benzoxazol-3-yl)oxy]ethyl]phenol (PubChem CID 23368377) has the molecular formula C15H13ClN2O3 and a molecular weight of 304.73 g/mol. Its IUPAC name is 3-[1-amino-2-[(5-chloro-1,2-benzoxazol-3-yl)oxy]ethyl]phenol.

Molecular Properties

Compound Name3-[1-amino-2-[(5-chloro-1,2-benzoxazol-3-yl)oxy]ethyl]phenol
PubChem CID23368377
Molecular FormulaC15H13ClN2O3
Molecular Weight304.73 g/mol
Exact Mass304.06
IUPAC Name3-[1-amino-2-[(5-chloro-1,2-benzoxazol-3-yl)oxy]ethyl]phenol
SMILESNC(COc1noc2ccc(Cl)cc12)c1cccc(O)c1
InChIInChI=1S/C15H13ClN2O3/c16-10-4-5-14-12(7-10)15(18-21-14)20-8-13(17)9-2-1-3-11(19)6-9/h1-7,13,19H,8,17H2
InChIKeyIWUJPNVOIKLXRW-UHFFFAOYSA-N
XLogP3.27
TPSA81.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.73
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-amino-2-(1,2-benzoxazol-3-yloxy)ethyl]phenol
CID 23368384
3-[1-amino-2-(3-chlorophenoxy)ethyl]phenol
CID 117242718
[2-amino-3-[(5-chloro-1,2-benzoxazol-3-yl)oxy]propyl] sulfamate;hydrochloride
CID 23368565
[3-amino-4-[(5-chloro-1,2-benzoxazol-3-yl)oxy]butyl] carbamate;hydrochloride
CID 23368426
3-(2-amino-3-methoxypropoxy)-1,2-benzoxazol-5-ol
CID 23368503
[3-[(5-chloro-1,2-benzoxazol-3-yl)oxy]-2-(methylamino)propyl] carbamate
CID 23368480
methyl N-[2-amino-3-[(5-chloro-1,2-benzoxazol-3-yl)oxy]propoxy]carbonylcarbamate
CID 23368391
N-benzyl-1-[(5-chloro-1,2-benzoxazol-3-yl)oxy]-3-methoxypropan-2-amine
CID 23368527
1-[(5-chloro-1,2-benzoxazol-3-yl)oxy]-N,N-dimethylpentan-2-amine;hydrochloride
CID 23368417
3-[1-amino-2-(3-bromophenoxy)ethyl]phenol
CID 117242719
3-(1-amino-2-fluoroethyl)phenol
CID 83815443
(2S)-1-(1,2-benzoxazol-3-yloxy)-3-methylbutan-2-amine
CID 67733558

Frequently Asked Questions

What is the IUPAC name of 3-[1-amino-2-[(5-chloro-1,2-benzoxazol-3-yl)oxy]ethyl]phenol?
The IUPAC name of 3-[1-amino-2-[(5-chloro-1,2-benzoxazol-3-yl)oxy]ethyl]phenol (CID 23368377) is 3-[1-amino-2-[(5-chloro-1,2-benzoxazol-3-yl)oxy]ethyl]phenol.
What is the SMILES notation for 3-[1-amino-2-[(5-chloro-1,2-benzoxazol-3-yl)oxy]ethyl]phenol?
The canonical SMILES for 3-[1-amino-2-[(5-chloro-1,2-benzoxazol-3-yl)oxy]ethyl]phenol is NC(COc1noc2ccc(Cl)cc12)c1cccc(O)c1.
What is the InChIKey of 3-[1-amino-2-[(5-chloro-1,2-benzoxazol-3-yl)oxy]ethyl]phenol?
The InChIKey is IWUJPNVOIKLXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O3/c16-10-4-5-14-12(7-10)15(18-21-14)20-8-13(17)9-2-1-3-11(19)6-9/h1-7,13,19H,8,17H2.
What are the key properties of 3-[1-amino-2-[(5-chloro-1,2-benzoxazol-3-yl)oxy]ethyl]phenol?
3-[1-amino-2-[(5-chloro-1,2-benzoxazol-3-yl)oxy]ethyl]phenol has a molecular weight of 304.73 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-amino-2-[(5-chloro-1,2-benzoxazol-3-yl)oxy]ethyl]phenol is sourced from PubChem (CID 23368377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).