2-ethyl-N-[(1-methylpyrrol-3-yl)methyl]-1,3-benzoxazol-5-amine

C15H17N3O — CID 66400033

IUPAC2-ethyl-N-[(1-methylpyrrol-3-yl)methyl]-1,3-benzoxazol-5-amine
SMILESCCc1nc2cc(NCc3ccn(C)c3)ccc2o1
InChIInChI=1S/C15H17N3O/c1-3-15-17-13-8-12(4-5-14(13)19-15)16-9-11-6-7-18(2)10-11/h4-8,10,16H,3,9H2,1-2H3
InChIKeyFBBWJQQGVMUYRW-UHFFFAOYSA-N
MW255.32 g/mol
LogP3.34
Rot. Bonds4

About 2-ethyl-N-[(1-methylpyrrol-3-yl)methyl]-1,3-benzoxazol-5-amine

2-ethyl-N-[(1-methylpyrrol-3-yl)methyl]-1,3-benzoxazol-5-amine (PubChem CID 66400033) has the molecular formula C15H17N3O and a molecular weight of 255.32 g/mol. Its IUPAC name is 2-ethyl-N-[(1-methylpyrrol-3-yl)methyl]-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name2-ethyl-N-[(1-methylpyrrol-3-yl)methyl]-1,3-benzoxazol-5-amine
PubChem CID66400033
Molecular FormulaC15H17N3O
Molecular Weight255.32 g/mol
Exact Mass255.14
IUPAC Name2-ethyl-N-[(1-methylpyrrol-3-yl)methyl]-1,3-benzoxazol-5-amine
SMILESCCc1nc2cc(NCc3ccn(C)c3)ccc2o1
InChIInChI=1S/C15H17N3O/c1-3-15-17-13-8-12(4-5-14(13)19-15)16-9-11-6-7-18(2)10-11/h4-8,10,16H,3,9H2,1-2H3
InChIKeyFBBWJQQGVMUYRW-UHFFFAOYSA-N
XLogP3.34
TPSA42.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[(1-methylpyrrol-3-yl)methyl]-1,3-benzoxazol-5-amine?
The IUPAC name of 2-ethyl-N-[(1-methylpyrrol-3-yl)methyl]-1,3-benzoxazol-5-amine (CID 66400033) is 2-ethyl-N-[(1-methylpyrrol-3-yl)methyl]-1,3-benzoxazol-5-amine.
What is the SMILES notation for 2-ethyl-N-[(1-methylpyrrol-3-yl)methyl]-1,3-benzoxazol-5-amine?
The canonical SMILES for 2-ethyl-N-[(1-methylpyrrol-3-yl)methyl]-1,3-benzoxazol-5-amine is CCc1nc2cc(NCc3ccn(C)c3)ccc2o1.
What is the InChIKey of 2-ethyl-N-[(1-methylpyrrol-3-yl)methyl]-1,3-benzoxazol-5-amine?
The InChIKey is FBBWJQQGVMUYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O/c1-3-15-17-13-8-12(4-5-14(13)19-15)16-9-11-6-7-18(2)10-11/h4-8,10,16H,3,9H2,1-2H3.
What are the key properties of 2-ethyl-N-[(1-methylpyrrol-3-yl)methyl]-1,3-benzoxazol-5-amine?
2-ethyl-N-[(1-methylpyrrol-3-yl)methyl]-1,3-benzoxazol-5-amine has a molecular weight of 255.32 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[(1-methylpyrrol-3-yl)methyl]-1,3-benzoxazol-5-amine is sourced from PubChem (CID 66400033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).