1-(4-methyl-1,3-benzoxazol-2-yl)-1-phenylethanamine

C16H16N2O — CID 62487316

IUPAC1-(4-methyl-1,3-benzoxazol-2-yl)-1-phenylethanamine
SMILESCc1cccc2oc(C(C)(N)c3ccccc3)nc12
InChIInChI=1S/C16H16N2O/c1-11-7-6-10-13-14(11)18-15(19-13)16(2,17)12-8-4-3-5-9-12/h3-10H,17H2,1-2H3
InChIKeyIGTDDGQXZSNXBN-UHFFFAOYSA-N
MW252.32 g/mol
LogP3.36
Rot. Bonds2

About 1-(4-methyl-1,3-benzoxazol-2-yl)-1-phenylethanamine

1-(4-methyl-1,3-benzoxazol-2-yl)-1-phenylethanamine (PubChem CID 62487316) has the molecular formula C16H16N2O and a molecular weight of 252.32 g/mol. Its IUPAC name is 1-(4-methyl-1,3-benzoxazol-2-yl)-1-phenylethanamine.

Molecular Properties

Compound Name1-(4-methyl-1,3-benzoxazol-2-yl)-1-phenylethanamine
PubChem CID62487316
Molecular FormulaC16H16N2O
Molecular Weight252.32 g/mol
Exact Mass252.13
IUPAC Name1-(4-methyl-1,3-benzoxazol-2-yl)-1-phenylethanamine
SMILESCc1cccc2oc(C(C)(N)c3ccccc3)nc12
InChIInChI=1S/C16H16N2O/c1-11-7-6-10-13-14(11)18-15(19-13)16(2,17)12-8-4-3-5-9-12/h3-10H,17H2,1-2H3
InChIKeyIGTDDGQXZSNXBN-UHFFFAOYSA-N
XLogP3.36
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-1,3-benzoxazol-2-yl)-1-phenylethanamine?
The IUPAC name of 1-(4-methyl-1,3-benzoxazol-2-yl)-1-phenylethanamine (CID 62487316) is 1-(4-methyl-1,3-benzoxazol-2-yl)-1-phenylethanamine.
What is the SMILES notation for 1-(4-methyl-1,3-benzoxazol-2-yl)-1-phenylethanamine?
The canonical SMILES for 1-(4-methyl-1,3-benzoxazol-2-yl)-1-phenylethanamine is Cc1cccc2oc(C(C)(N)c3ccccc3)nc12.
What is the InChIKey of 1-(4-methyl-1,3-benzoxazol-2-yl)-1-phenylethanamine?
The InChIKey is IGTDDGQXZSNXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O/c1-11-7-6-10-13-14(11)18-15(19-13)16(2,17)12-8-4-3-5-9-12/h3-10H,17H2,1-2H3.
What are the key properties of 1-(4-methyl-1,3-benzoxazol-2-yl)-1-phenylethanamine?
1-(4-methyl-1,3-benzoxazol-2-yl)-1-phenylethanamine has a molecular weight of 252.32 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-1,3-benzoxazol-2-yl)-1-phenylethanamine is sourced from PubChem (CID 62487316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).