3-(4-methoxy-1,3-benzoxazol-2-yl)-1-phenylpropan-1-amine

C17H18N2O2 — CID 114764850

IUPAC3-(4-methoxy-1,3-benzoxazol-2-yl)-1-phenylpropan-1-amine
SMILESCOc1cccc2oc(CCC(N)c3ccccc3)nc12
InChIInChI=1S/C17H18N2O2/c1-20-14-8-5-9-15-17(14)19-16(21-15)11-10-13(18)12-6-3-2-4-7-12/h2-9,13H,10-11,18H2,1H3
InChIKeyPBUHRZIIHYKBRR-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.47
Rot. Bonds5

About 3-(4-methoxy-1,3-benzoxazol-2-yl)-1-phenylpropan-1-amine

3-(4-methoxy-1,3-benzoxazol-2-yl)-1-phenylpropan-1-amine (PubChem CID 114764850) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 3-(4-methoxy-1,3-benzoxazol-2-yl)-1-phenylpropan-1-amine.

Molecular Properties

Compound Name3-(4-methoxy-1,3-benzoxazol-2-yl)-1-phenylpropan-1-amine
PubChem CID114764850
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name3-(4-methoxy-1,3-benzoxazol-2-yl)-1-phenylpropan-1-amine
SMILESCOc1cccc2oc(CCC(N)c3ccccc3)nc12
InChIInChI=1S/C17H18N2O2/c1-20-14-8-5-9-15-17(14)19-16(21-15)11-10-13(18)12-6-3-2-4-7-12/h2-9,13H,10-11,18H2,1H3
InChIKeyPBUHRZIIHYKBRR-UHFFFAOYSA-N
XLogP3.47
TPSA61.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-methoxy-1,3-benzoxazol-2-yl)-1-phenylpropan-1-amine
CID 102696662
4-(4-methoxy-1,3-benzoxazol-2-yl)butan-1-amine
CID 114764864
2-(chloromethyl)-4-methoxy-1,3-benzoxazole
CID 11820045
N-[(4-methoxy-1,3-benzoxazol-2-yl)methyl]ethanamine
CID 114764916
2-ethyl-2-[(4-methoxy-1,3-benzoxazol-2-yl)methyl]butanoic acid
CID 114764820
2-[(2-methoxyphenyl)sulfanylmethyl]-1,3-benzoxazol-4-amine
CID 79999709
3-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-1-phenylpropan-1-amine
CID 54978293
3-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]-1-phenylpropan-1-amine
CID 79613895
3-(2-ethylpyrazol-3-yl)-1-phenylpropan-1-amine
CID 64503724
(1R)-4-(3,4-dimethoxyphenyl)-1-phenylbutan-1-amine
CID 174421417
7-bromo-2-ethyl-4-methoxy-1,3-benzoxazole;2-ethyl-4-methoxy-1,3-benzoxazole
CID 159907783
2-(4-methoxy-1,3-benzoxazol-2-yl)propanedioic acid
CID 138472648

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-1,3-benzoxazol-2-yl)-1-phenylpropan-1-amine?
The IUPAC name of 3-(4-methoxy-1,3-benzoxazol-2-yl)-1-phenylpropan-1-amine (CID 114764850) is 3-(4-methoxy-1,3-benzoxazol-2-yl)-1-phenylpropan-1-amine.
What is the SMILES notation for 3-(4-methoxy-1,3-benzoxazol-2-yl)-1-phenylpropan-1-amine?
The canonical SMILES for 3-(4-methoxy-1,3-benzoxazol-2-yl)-1-phenylpropan-1-amine is COc1cccc2oc(CCC(N)c3ccccc3)nc12.
What is the InChIKey of 3-(4-methoxy-1,3-benzoxazol-2-yl)-1-phenylpropan-1-amine?
The InChIKey is PBUHRZIIHYKBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-20-14-8-5-9-15-17(14)19-16(21-15)11-10-13(18)12-6-3-2-4-7-12/h2-9,13H,10-11,18H2,1H3.
What are the key properties of 3-(4-methoxy-1,3-benzoxazol-2-yl)-1-phenylpropan-1-amine?
3-(4-methoxy-1,3-benzoxazol-2-yl)-1-phenylpropan-1-amine has a molecular weight of 282.34 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-1,3-benzoxazol-2-yl)-1-phenylpropan-1-amine is sourced from PubChem (CID 114764850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).