N-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)pyridin-1-ium-2-amine

C14H14N3O+ — CID 6986516

IUPACN-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)pyridin-1-ium-2-amine
SMILESCNc1[nH+]cccc1-c1nc2cc(C)ccc2o1
InChIInChI=1S/C14H13N3O/c1-9-5-6-12-11(8-9)17-14(18-12)10-4-3-7-16-13(10)15-2/h3-8H,1-2H3,(H,15,16)/p+1
InChIKeyJPYLWJWHMWFUKE-UHFFFAOYSA-O
MW240.29 g/mol
LogP2.66
Rot. Bonds2

About N-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)pyridin-1-ium-2-amine

N-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)pyridin-1-ium-2-amine (PubChem CID 6986516) has the molecular formula C14H14N3O+ and a molecular weight of 240.29 g/mol. Its IUPAC name is N-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)pyridin-1-ium-2-amine.

Molecular Properties

Compound NameN-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)pyridin-1-ium-2-amine
PubChem CID6986516
Molecular FormulaC14H14N3O+
Molecular Weight240.29 g/mol
Exact Mass240.11
IUPAC NameN-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)pyridin-1-ium-2-amine
SMILESCNc1[nH+]cccc1-c1nc2cc(C)ccc2o1
InChIInChI=1S/C14H13N3O/c1-9-5-6-12-11(8-9)17-14(18-12)10-4-3-7-16-13(10)15-2/h3-8H,1-2H3,(H,15,16)/p+1
InChIKeyJPYLWJWHMWFUKE-UHFFFAOYSA-O
XLogP2.66
TPSA52.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.29
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Ontazolast
CID 71458
2-(3-Pyridyl)benzoxazole
CID 16803
3-(Oxazolo[4,5-b]pyridin-2-yl)aniline
CID 611086
N-(2-Methoxyphenyl)-2-(1,3-Oxazol-5-Yl)-1h-Pyrrolo[3,2-C]pyridin-6-Amine
CID 66548458
N-[2-(pyridin-3-yl)-1,3-benzoxazol-5-yl]pentanamide
CID 665180
N-[3-(1,3-benzoxazol-2-yl)phenyl]pyridine-3-carboxamide
CID 776012
3-methyl-N-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]butanamide
CID 4089406
N-[(5-methyl-1H-imidazol-2-yl)methyl]-2-propan-2-yl-1,3-benzoxazole-5-carboxamide
CID 24791737
N-[2-(pyridin-3-yl)-1,3-benzoxazol-5-yl]hexanamide
CID 659671
N-[2-(3-pyridinyl)-1,3-benzoxazol-5-yl]butanamide
CID 655274
N-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]butanamide
CID 718610
N-(3-[1,3]oxazolo[4,5-b]pyridin-2-ylphenyl)hexanamide
CID 3245177

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)pyridin-1-ium-2-amine?
The IUPAC name of N-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)pyridin-1-ium-2-amine (CID 6986516) is N-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)pyridin-1-ium-2-amine.
What is the SMILES notation for N-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)pyridin-1-ium-2-amine?
The canonical SMILES for N-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)pyridin-1-ium-2-amine is CNc1[nH+]cccc1-c1nc2cc(C)ccc2o1.
What is the InChIKey of N-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)pyridin-1-ium-2-amine?
The InChIKey is JPYLWJWHMWFUKE-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H13N3O/c1-9-5-6-12-11(8-9)17-14(18-12)10-4-3-7-16-13(10)15-2/h3-8H,1-2H3,(H,15,16)/p+1.
What are the key properties of N-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)pyridin-1-ium-2-amine?
N-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)pyridin-1-ium-2-amine has a molecular weight of 240.29 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)pyridin-1-ium-2-amine is sourced from PubChem (CID 6986516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).