[4-[(2-propan-2-yl-1,3-benzoxazol-6-yl)oxymethyl]phenyl]methanamine

C18H20N2O2 — CID 117098416

IUPAC[4-[(2-propan-2-yl-1,3-benzoxazol-6-yl)oxymethyl]phenyl]methanamine
SMILESCC(C)c1nc2ccc(OCc3ccc(CN)cc3)cc2o1
InChIInChI=1S/C18H20N2O2/c1-12(2)18-20-16-8-7-15(9-17(16)22-18)21-11-14-5-3-13(10-19)4-6-14/h3-9,12H,10-11,19H2,1-2H3
InChIKeyAHYYDTJCOYUAQD-UHFFFAOYSA-N
MW296.37 g/mol
LogP3.99
Rot. Bonds5

About [4-[(2-propan-2-yl-1,3-benzoxazol-6-yl)oxymethyl]phenyl]methanamine

[4-[(2-propan-2-yl-1,3-benzoxazol-6-yl)oxymethyl]phenyl]methanamine (PubChem CID 117098416) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is [4-[(2-propan-2-yl-1,3-benzoxazol-6-yl)oxymethyl]phenyl]methanamine.

Molecular Properties

Compound Name[4-[(2-propan-2-yl-1,3-benzoxazol-6-yl)oxymethyl]phenyl]methanamine
PubChem CID117098416
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Name[4-[(2-propan-2-yl-1,3-benzoxazol-6-yl)oxymethyl]phenyl]methanamine
SMILESCC(C)c1nc2ccc(OCc3ccc(CN)cc3)cc2o1
InChIInChI=1S/C18H20N2O2/c1-12(2)18-20-16-8-7-15(9-17(16)22-18)21-11-14-5-3-13(10-19)4-6-14/h3-9,12H,10-11,19H2,1-2H3
InChIKeyAHYYDTJCOYUAQD-UHFFFAOYSA-N
XLogP3.99
TPSA61.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[(2-propan-2-yl-1,3-benzoxazol-6-yl)oxymethyl]phenyl]methanamine?
The IUPAC name of [4-[(2-propan-2-yl-1,3-benzoxazol-6-yl)oxymethyl]phenyl]methanamine (CID 117098416) is [4-[(2-propan-2-yl-1,3-benzoxazol-6-yl)oxymethyl]phenyl]methanamine.
What is the SMILES notation for [4-[(2-propan-2-yl-1,3-benzoxazol-6-yl)oxymethyl]phenyl]methanamine?
The canonical SMILES for [4-[(2-propan-2-yl-1,3-benzoxazol-6-yl)oxymethyl]phenyl]methanamine is CC(C)c1nc2ccc(OCc3ccc(CN)cc3)cc2o1.
What is the InChIKey of [4-[(2-propan-2-yl-1,3-benzoxazol-6-yl)oxymethyl]phenyl]methanamine?
The InChIKey is AHYYDTJCOYUAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2/c1-12(2)18-20-16-8-7-15(9-17(16)22-18)21-11-14-5-3-13(10-19)4-6-14/h3-9,12H,10-11,19H2,1-2H3.
What are the key properties of [4-[(2-propan-2-yl-1,3-benzoxazol-6-yl)oxymethyl]phenyl]methanamine?
[4-[(2-propan-2-yl-1,3-benzoxazol-6-yl)oxymethyl]phenyl]methanamine has a molecular weight of 296.37 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-propan-2-yl-1,3-benzoxazol-6-yl)oxymethyl]phenyl]methanamine is sourced from PubChem (CID 117098416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).