3-[amino(1,3-benzoxazol-6-yl)methyl]cyclobutan-1-amine

C12H15N3O — CID 116937387

IUPAC3-[amino(1,3-benzoxazol-6-yl)methyl]cyclobutan-1-amine
SMILESNC1CC(C(N)c2ccc3ncoc3c2)C1
InChIInChI=1S/C12H15N3O/c13-9-3-8(4-9)12(14)7-1-2-10-11(5-7)16-6-15-10/h1-2,5-6,8-9,12H,3-4,13-14H2
InChIKeyFJBMTSDVWPOIRH-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.56
Rot. Bonds2

About 3-[amino(1,3-benzoxazol-6-yl)methyl]cyclobutan-1-amine

3-[amino(1,3-benzoxazol-6-yl)methyl]cyclobutan-1-amine (PubChem CID 116937387) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is 3-[amino(1,3-benzoxazol-6-yl)methyl]cyclobutan-1-amine.

Molecular Properties

Compound Name3-[amino(1,3-benzoxazol-6-yl)methyl]cyclobutan-1-amine
PubChem CID116937387
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name3-[amino(1,3-benzoxazol-6-yl)methyl]cyclobutan-1-amine
SMILESNC1CC(C(N)c2ccc3ncoc3c2)C1
InChIInChI=1S/C12H15N3O/c13-9-3-8(4-9)12(14)7-1-2-10-11(5-7)16-6-15-10/h1-2,5-6,8-9,12H,3-4,13-14H2
InChIKeyFJBMTSDVWPOIRH-UHFFFAOYSA-N
XLogP1.56
TPSA78.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-benzoxazol-6-yl(piperidin-4-yl)methanamine
CID 116935891
4-[amino(1,3-benzoxazol-6-yl)methyl]cyclohexan-1-one
CID 116941976
3-[amino-(2-methyl-1,3-benzoxazol-6-yl)methyl]cyclobutan-1-amine
CID 116937388
1,3-benzoxazol-6-yl(pyrrolidin-2-yl)methanamine
CID 116935433
2-amino-2-(1,3-benzoxazol-6-yl)ethanol
CID 82599704
1-(1,3-benzoxazol-6-yl)-2-sulfanylethanol
CID 116830039
6-propan-2-yl-1,3-benzoxazole
CID 21354846
1-amino-1-(1,3-benzoxazol-6-yl)propan-2-one
CID 116859715
3-[[2-(1,3-benzoxazol-6-yl)ethylamino]methyl]cyclobutan-1-amine
CID 115214300
1-(1,3-benzoxazol-6-yl)-N'-methylpropane-1,3-diamine
CID 116932975
2-(1,3-benzoxazol-6-yl)propan-1-ol
CID 117277502
1-(1,3-benzoxazol-6-yl)-2-morpholin-3-ylethanamine
CID 116941514

Frequently Asked Questions

What is the IUPAC name of 3-[amino(1,3-benzoxazol-6-yl)methyl]cyclobutan-1-amine?
The IUPAC name of 3-[amino(1,3-benzoxazol-6-yl)methyl]cyclobutan-1-amine (CID 116937387) is 3-[amino(1,3-benzoxazol-6-yl)methyl]cyclobutan-1-amine.
What is the SMILES notation for 3-[amino(1,3-benzoxazol-6-yl)methyl]cyclobutan-1-amine?
The canonical SMILES for 3-[amino(1,3-benzoxazol-6-yl)methyl]cyclobutan-1-amine is NC1CC(C(N)c2ccc3ncoc3c2)C1.
What is the InChIKey of 3-[amino(1,3-benzoxazol-6-yl)methyl]cyclobutan-1-amine?
The InChIKey is FJBMTSDVWPOIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c13-9-3-8(4-9)12(14)7-1-2-10-11(5-7)16-6-15-10/h1-2,5-6,8-9,12H,3-4,13-14H2.
What are the key properties of 3-[amino(1,3-benzoxazol-6-yl)methyl]cyclobutan-1-amine?
3-[amino(1,3-benzoxazol-6-yl)methyl]cyclobutan-1-amine has a molecular weight of 217.27 g/mol, XLogP of 1.56, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[amino(1,3-benzoxazol-6-yl)methyl]cyclobutan-1-amine is sourced from PubChem (CID 116937387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).