N-benzyl-1-[(5-chloro-1,2-benzoxazol-3-yl)oxy]-3-methoxypropan-2-amine

C18H19ClN2O3 — CID 23368527

IUPACN-benzyl-1-[(5-chloro-1,2-benzoxazol-3-yl)oxy]-3-methoxypropan-2-amine
SMILESCOCC(COc1noc2ccc(Cl)cc12)NCc1ccccc1
InChIInChI=1S/C18H19ClN2O3/c1-22-11-15(20-10-13-5-3-2-4-6-13)12-23-18-16-9-14(19)7-8-17(16)24-21-18/h2-9,15,20H,10-12H2,1H3
InChIKeyUMIJVHOXDCGDPM-UHFFFAOYSA-N
MW346.81 g/mol
LogP3.66
Rot. Bonds8

About N-benzyl-1-[(5-chloro-1,2-benzoxazol-3-yl)oxy]-3-methoxypropan-2-amine

N-benzyl-1-[(5-chloro-1,2-benzoxazol-3-yl)oxy]-3-methoxypropan-2-amine (PubChem CID 23368527) has the molecular formula C18H19ClN2O3 and a molecular weight of 346.81 g/mol. Its IUPAC name is N-benzyl-1-[(5-chloro-1,2-benzoxazol-3-yl)oxy]-3-methoxypropan-2-amine.

Molecular Properties

Compound NameN-benzyl-1-[(5-chloro-1,2-benzoxazol-3-yl)oxy]-3-methoxypropan-2-amine
PubChem CID23368527
Molecular FormulaC18H19ClN2O3
Molecular Weight346.81 g/mol
Exact Mass346.11
IUPAC NameN-benzyl-1-[(5-chloro-1,2-benzoxazol-3-yl)oxy]-3-methoxypropan-2-amine
SMILESCOCC(COc1noc2ccc(Cl)cc12)NCc1ccccc1
InChIInChI=1S/C18H19ClN2O3/c1-22-11-15(20-10-13-5-3-2-4-6-13)12-23-18-16-9-14(19)7-8-17(16)24-21-18/h2-9,15,20H,10-12H2,1H3
InChIKeyUMIJVHOXDCGDPM-UHFFFAOYSA-N
XLogP3.66
TPSA56.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[(5-chloro-1,2-benzoxazol-3-yl)oxy]-3-methoxypropan-2-amine?
The IUPAC name of N-benzyl-1-[(5-chloro-1,2-benzoxazol-3-yl)oxy]-3-methoxypropan-2-amine (CID 23368527) is N-benzyl-1-[(5-chloro-1,2-benzoxazol-3-yl)oxy]-3-methoxypropan-2-amine.
What is the SMILES notation for N-benzyl-1-[(5-chloro-1,2-benzoxazol-3-yl)oxy]-3-methoxypropan-2-amine?
The canonical SMILES for N-benzyl-1-[(5-chloro-1,2-benzoxazol-3-yl)oxy]-3-methoxypropan-2-amine is COCC(COc1noc2ccc(Cl)cc12)NCc1ccccc1.
What is the InChIKey of N-benzyl-1-[(5-chloro-1,2-benzoxazol-3-yl)oxy]-3-methoxypropan-2-amine?
The InChIKey is UMIJVHOXDCGDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O3/c1-22-11-15(20-10-13-5-3-2-4-6-13)12-23-18-16-9-14(19)7-8-17(16)24-21-18/h2-9,15,20H,10-12H2,1H3.
What are the key properties of N-benzyl-1-[(5-chloro-1,2-benzoxazol-3-yl)oxy]-3-methoxypropan-2-amine?
N-benzyl-1-[(5-chloro-1,2-benzoxazol-3-yl)oxy]-3-methoxypropan-2-amine has a molecular weight of 346.81 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[(5-chloro-1,2-benzoxazol-3-yl)oxy]-3-methoxypropan-2-amine is sourced from PubChem (CID 23368527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).