2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,3-benzoxazole

C18H18N2O — CID 126961653

IUPAC2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,3-benzoxazole
SMILESc1ccc2oc(-c3ccc(CN4CCCC4)cc3)nc2c1
InChIInChI=1S/C18H18N2O/c1-2-6-17-16(5-1)19-18(21-17)15-9-7-14(8-10-15)13-20-11-3-4-12-20/h1-2,5-10H,3-4,11-13H2
InChIKeyZDCKUPSZFJVRES-UHFFFAOYSA-N
MW278.36 g/mol
LogP4.09
Rot. Bonds3

About 2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,3-benzoxazole

2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,3-benzoxazole (PubChem CID 126961653) has the molecular formula C18H18N2O and a molecular weight of 278.36 g/mol. Its IUPAC name is 2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,3-benzoxazole
PubChem CID126961653
Molecular FormulaC18H18N2O
Molecular Weight278.36 g/mol
Exact Mass278.14
IUPAC Name2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,3-benzoxazole
SMILESc1ccc2oc(-c3ccc(CN4CCCC4)cc3)nc2c1
InChIInChI=1S/C18H18N2O/c1-2-6-17-16(5-1)19-18(21-17)15-9-7-14(8-10-15)13-20-11-3-4-12-20/h1-2,5-10H,3-4,11-13H2
InChIKeyZDCKUPSZFJVRES-UHFFFAOYSA-N
XLogP4.09
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,3-benzoxazole (CID 126961653) is 2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,3-benzoxazole is c1ccc2oc(-c3ccc(CN4CCCC4)cc3)nc2c1.
What is the InChIKey of 2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,3-benzoxazole?
The InChIKey is ZDCKUPSZFJVRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O/c1-2-6-17-16(5-1)19-18(21-17)15-9-7-14(8-10-15)13-20-11-3-4-12-20/h1-2,5-10H,3-4,11-13H2.
What are the key properties of 2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,3-benzoxazole?
2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,3-benzoxazole has a molecular weight of 278.36 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,3-benzoxazole is sourced from PubChem (CID 126961653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).