2-(pyridin-3-ylmethyl)-1,3-benzoxazol-6-amine

C13H11N3O — CID 96604124

IUPAC2-(pyridin-3-ylmethyl)-1,3-benzoxazol-6-amine
SMILESNc1ccc2nc(Cc3cccnc3)oc2c1
InChIInChI=1S/C13H11N3O/c14-10-3-4-11-12(7-10)17-13(16-11)6-9-2-1-5-15-8-9/h1-5,7-8H,6,14H2
InChIKeyBIHQEKDWOAJWRR-UHFFFAOYSA-N
MW225.25 g/mol
LogP2.40
Rot. Bonds2

About 2-(pyridin-3-ylmethyl)-1,3-benzoxazol-6-amine

2-(pyridin-3-ylmethyl)-1,3-benzoxazol-6-amine (PubChem CID 96604124) has the molecular formula C13H11N3O and a molecular weight of 225.25 g/mol. Its IUPAC name is 2-(pyridin-3-ylmethyl)-1,3-benzoxazol-6-amine.

Molecular Properties

Compound Name2-(pyridin-3-ylmethyl)-1,3-benzoxazol-6-amine
PubChem CID96604124
Molecular FormulaC13H11N3O
Molecular Weight225.25 g/mol
Exact Mass225.09
IUPAC Name2-(pyridin-3-ylmethyl)-1,3-benzoxazol-6-amine
SMILESNc1ccc2nc(Cc3cccnc3)oc2c1
InChIInChI=1S/C13H11N3O/c14-10-3-4-11-12(7-10)17-13(16-11)6-9-2-1-5-15-8-9/h1-5,7-8H,6,14H2
InChIKeyBIHQEKDWOAJWRR-UHFFFAOYSA-N
XLogP2.40
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-benzyl-1,3-benzoxazol-6-amine
CID 39112088
2-(naphthalen-2-ylmethyl)-1,3-benzoxazol-6-amine
CID 28932107
2-[(4-methylphenyl)methyl]-1,3-benzoxazol-6-amine
CID 43152427
2-(pyridin-3-ylmethylsulfonyl)-1,3-benzoxazol-6-amine
CID 61367044
4-[(6-chloro-1,3-benzoxazol-2-yl)methyl]aniline
CID 81434208
2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-1,3-benzoxazol-6-amine
CID 79995079
6-(pyridin-3-ylmethyl)-1,3,5-triazine-2,4-diamine
CID 112681587
3-(pyridin-3-ylmethyl)pyridine
CID 14762640
4-(pyridin-3-ylmethyl)benzene-1,2-diamine
CID 13276723
4-methyl-3-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 63652464
2-(pyrimidin-4-ylsulfanylmethyl)-1,3-benzoxazol-6-amine
CID 79997786
5-(pyridin-3-ylmethyl)thiophen-3-amine
CID 82375068

Frequently Asked Questions

What is the IUPAC name of 2-(pyridin-3-ylmethyl)-1,3-benzoxazol-6-amine?
The IUPAC name of 2-(pyridin-3-ylmethyl)-1,3-benzoxazol-6-amine (CID 96604124) is 2-(pyridin-3-ylmethyl)-1,3-benzoxazol-6-amine.
What is the SMILES notation for 2-(pyridin-3-ylmethyl)-1,3-benzoxazol-6-amine?
The canonical SMILES for 2-(pyridin-3-ylmethyl)-1,3-benzoxazol-6-amine is Nc1ccc2nc(Cc3cccnc3)oc2c1.
What is the InChIKey of 2-(pyridin-3-ylmethyl)-1,3-benzoxazol-6-amine?
The InChIKey is BIHQEKDWOAJWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O/c14-10-3-4-11-12(7-10)17-13(16-11)6-9-2-1-5-15-8-9/h1-5,7-8H,6,14H2.
What are the key properties of 2-(pyridin-3-ylmethyl)-1,3-benzoxazol-6-amine?
2-(pyridin-3-ylmethyl)-1,3-benzoxazol-6-amine has a molecular weight of 225.25 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridin-3-ylmethyl)-1,3-benzoxazol-6-amine is sourced from PubChem (CID 96604124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).