N-(1,3-benzoxazol-2-ylmethyl)-2-phenoxyethanamine

C16H16N2O2 — CID 68835192

IUPACN-(1,3-benzoxazol-2-ylmethyl)-2-phenoxyethanamine
SMILESc1ccc(OCCNCc2nc3ccccc3o2)cc1
InChIInChI=1S/C16H16N2O2/c1-2-6-13(7-3-1)19-11-10-17-12-16-18-14-8-4-5-9-15(14)20-16/h1-9,17H,10-12H2
InChIKeyVYBNXVCVHZNIPY-UHFFFAOYSA-N
MW268.32 g/mol
LogP3.00
Rot. Bonds6

About N-(1,3-benzoxazol-2-ylmethyl)-2-phenoxyethanamine

N-(1,3-benzoxazol-2-ylmethyl)-2-phenoxyethanamine (PubChem CID 68835192) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is N-(1,3-benzoxazol-2-ylmethyl)-2-phenoxyethanamine.

Molecular Properties

Compound NameN-(1,3-benzoxazol-2-ylmethyl)-2-phenoxyethanamine
PubChem CID68835192
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC NameN-(1,3-benzoxazol-2-ylmethyl)-2-phenoxyethanamine
SMILESc1ccc(OCCNCc2nc3ccccc3o2)cc1
InChIInChI=1S/C16H16N2O2/c1-2-6-13(7-3-1)19-11-10-17-12-16-18-14-8-4-5-9-15(14)20-16/h1-9,17H,10-12H2
InChIKeyVYBNXVCVHZNIPY-UHFFFAOYSA-N
XLogP3.00
TPSA47.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzoxazol-2-ylmethylamino)ethyl methanesulfonate
CID 86637355
(2R)-2-[4-[2-(1,3-benzoxazol-2-ylmethylamino)ethoxy]phenyl]-1,3-thiazolidine-4-carboxylic acid
CID 69170877
4-[3-[3-(1,3-benzoxazol-2-yl)propylamino]propoxy]benzoic acid
CID 69381398
3-[4-[2-(1,3-benzoxazol-2-ylmethylamino)ethoxy]phenyl]-2-[N-(cycloheptanecarbonyl)anilino]propanoic acid
CID 70169603
3-[4-[2-(1,3-benzoxazol-2-ylmethylamino)ethoxy]phenyl]-2-[2-(3-methoxybenzoyl)anilino]propanoic acid
CID 54243240
methyl 3-[4-[2-(1,3-benzoxazol-2-ylmethylamino)ethoxy]phenyl]-2-[(3-benzoylthiophen-2-yl)amino]propanoate
CID 54163444
2-[(4-phenylphenoxy)methyl]-1,3-benzoxazole
CID 4963555
2-[5-[3-(1,3-benzoxazol-2-ylmethylamino)propoxy]-1-[(4-fluorophenyl)methyl]indol-3-yl]acetic acid
CID 142706808
2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]-N-(cyclohexylmethyl)ethanamine
CID 67302482
1,3-benzoxazol-2-ylmethyl 2-(2-phenoxyethoxy)benzoate
CID 9405475
6-[(2-phenoxyethylamino)methyl]pyridin-3-ol
CID 79783259
4-(1,3-benzoxazol-2-ylmethoxy)aniline
CID 54908622

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzoxazol-2-ylmethyl)-2-phenoxyethanamine?
The IUPAC name of N-(1,3-benzoxazol-2-ylmethyl)-2-phenoxyethanamine (CID 68835192) is N-(1,3-benzoxazol-2-ylmethyl)-2-phenoxyethanamine.
What is the SMILES notation for N-(1,3-benzoxazol-2-ylmethyl)-2-phenoxyethanamine?
The canonical SMILES for N-(1,3-benzoxazol-2-ylmethyl)-2-phenoxyethanamine is c1ccc(OCCNCc2nc3ccccc3o2)cc1.
What is the InChIKey of N-(1,3-benzoxazol-2-ylmethyl)-2-phenoxyethanamine?
The InChIKey is VYBNXVCVHZNIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2/c1-2-6-13(7-3-1)19-11-10-17-12-16-18-14-8-4-5-9-15(14)20-16/h1-9,17H,10-12H2.
What are the key properties of N-(1,3-benzoxazol-2-ylmethyl)-2-phenoxyethanamine?
N-(1,3-benzoxazol-2-ylmethyl)-2-phenoxyethanamine has a molecular weight of 268.32 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzoxazol-2-ylmethyl)-2-phenoxyethanamine is sourced from PubChem (CID 68835192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).