N-[(3-methylimidazol-4-yl)methyl]-2-propan-2-yl-1,3-benzoxazol-5-amine

C15H18N4O — CID 66118117

IUPACN-[(3-methylimidazol-4-yl)methyl]-2-propan-2-yl-1,3-benzoxazol-5-amine
SMILESCC(C)c1nc2cc(NCc3cncn3C)ccc2o1
InChIInChI=1S/C15H18N4O/c1-10(2)15-18-13-6-11(4-5-14(13)20-15)17-8-12-7-16-9-19(12)3/h4-7,9-10,17H,8H2,1-3H3
InChIKeyKMYOBUAMOJZXMB-UHFFFAOYSA-N
MW270.34 g/mol
LogP3.30
Rot. Bonds4

About N-[(3-methylimidazol-4-yl)methyl]-2-propan-2-yl-1,3-benzoxazol-5-amine

N-[(3-methylimidazol-4-yl)methyl]-2-propan-2-yl-1,3-benzoxazol-5-amine (PubChem CID 66118117) has the molecular formula C15H18N4O and a molecular weight of 270.34 g/mol. Its IUPAC name is N-[(3-methylimidazol-4-yl)methyl]-2-propan-2-yl-1,3-benzoxazol-5-amine.

Molecular Properties

Compound NameN-[(3-methylimidazol-4-yl)methyl]-2-propan-2-yl-1,3-benzoxazol-5-amine
PubChem CID66118117
Molecular FormulaC15H18N4O
Molecular Weight270.34 g/mol
Exact Mass270.15
IUPAC NameN-[(3-methylimidazol-4-yl)methyl]-2-propan-2-yl-1,3-benzoxazol-5-amine
SMILESCC(C)c1nc2cc(NCc3cncn3C)ccc2o1
InChIInChI=1S/C15H18N4O/c1-10(2)15-18-13-6-11(4-5-14(13)20-15)17-8-12-7-16-9-19(12)3/h4-7,9-10,17H,8H2,1-3H3
InChIKeyKMYOBUAMOJZXMB-UHFFFAOYSA-N
XLogP3.30
TPSA55.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.34
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3-methylimidazol-4-yl)methyl]-2-propan-2-yl-1,3-benzoxazol-5-amine?
The IUPAC name of N-[(3-methylimidazol-4-yl)methyl]-2-propan-2-yl-1,3-benzoxazol-5-amine (CID 66118117) is N-[(3-methylimidazol-4-yl)methyl]-2-propan-2-yl-1,3-benzoxazol-5-amine.
What is the SMILES notation for N-[(3-methylimidazol-4-yl)methyl]-2-propan-2-yl-1,3-benzoxazol-5-amine?
The canonical SMILES for N-[(3-methylimidazol-4-yl)methyl]-2-propan-2-yl-1,3-benzoxazol-5-amine is CC(C)c1nc2cc(NCc3cncn3C)ccc2o1.
What is the InChIKey of N-[(3-methylimidazol-4-yl)methyl]-2-propan-2-yl-1,3-benzoxazol-5-amine?
The InChIKey is KMYOBUAMOJZXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O/c1-10(2)15-18-13-6-11(4-5-14(13)20-15)17-8-12-7-16-9-19(12)3/h4-7,9-10,17H,8H2,1-3H3.
What are the key properties of N-[(3-methylimidazol-4-yl)methyl]-2-propan-2-yl-1,3-benzoxazol-5-amine?
N-[(3-methylimidazol-4-yl)methyl]-2-propan-2-yl-1,3-benzoxazol-5-amine has a molecular weight of 270.34 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylimidazol-4-yl)methyl]-2-propan-2-yl-1,3-benzoxazol-5-amine is sourced from PubChem (CID 66118117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).