3-[amino-(2-methyl-1,3-benzoxazol-6-yl)methyl]cyclobutan-1-amine

C13H17N3O — CID 116937388

IUPAC3-[amino-(2-methyl-1,3-benzoxazol-6-yl)methyl]cyclobutan-1-amine
SMILESCc1nc2ccc(C(N)C3CC(N)C3)cc2o1
InChIInChI=1S/C13H17N3O/c1-7-16-11-3-2-8(6-12(11)17-7)13(15)9-4-10(14)5-9/h2-3,6,9-10,13H,4-5,14-15H2,1H3
InChIKeyBSNNLABKZNCBHP-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.87
Rot. Bonds2

About 3-[amino-(2-methyl-1,3-benzoxazol-6-yl)methyl]cyclobutan-1-amine

3-[amino-(2-methyl-1,3-benzoxazol-6-yl)methyl]cyclobutan-1-amine (PubChem CID 116937388) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 3-[amino-(2-methyl-1,3-benzoxazol-6-yl)methyl]cyclobutan-1-amine.

Molecular Properties

Compound Name3-[amino-(2-methyl-1,3-benzoxazol-6-yl)methyl]cyclobutan-1-amine
PubChem CID116937388
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name3-[amino-(2-methyl-1,3-benzoxazol-6-yl)methyl]cyclobutan-1-amine
SMILESCc1nc2ccc(C(N)C3CC(N)C3)cc2o1
InChIInChI=1S/C13H17N3O/c1-7-16-11-3-2-8(6-12(11)17-7)13(15)9-4-10(14)5-9/h2-3,6,9-10,13H,4-5,14-15H2,1H3
InChIKeyBSNNLABKZNCBHP-UHFFFAOYSA-N
XLogP1.87
TPSA78.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[amino(1,3-benzoxazol-6-yl)methyl]cyclobutan-1-amine
CID 116937387
3-methyl-1-(2-methyl-1,3-benzoxazol-6-yl)butan-1-amine
CID 82493621
N'-ethyl-1-(2-methyl-1,3-benzoxazol-6-yl)ethane-1,2-diamine
CID 116934938
2-ethyl-1-(2-methyl-1,3-benzoxazol-6-yl)propane-1,3-diamine
CID 116945511
N'-methyl-1-(2-methyl-1,3-benzoxazol-6-yl)methanediamine
CID 116939357
4-[amino-(2-methyl-1,3-benzoxazol-5-yl)methyl]cyclohexan-1-ol
CID 116941871
3-methyl-2-(2-methyl-1,3-benzoxazol-6-yl)butan-1-amine
CID 82493584
2-bromo-1-(2-methyl-1,3-benzoxazol-6-yl)ethanol
CID 116863243
3-[amino-(6-methylnaphthalen-2-yl)methyl]cyclobutan-1-amine
CID 116937429
1-amino-2-methyl-1-(2-methyl-1,3-benzoxazol-6-yl)propan-2-ol
CID 116942135
2-(2-methyl-1,3-benzoxazol-6-yl)propan-1-ol
CID 117282404
N'-methyl-1-(2-methyl-1,3-benzoxazol-6-yl)butane-1,4-diamine
CID 116933909

Frequently Asked Questions

What is the IUPAC name of 3-[amino-(2-methyl-1,3-benzoxazol-6-yl)methyl]cyclobutan-1-amine?
The IUPAC name of 3-[amino-(2-methyl-1,3-benzoxazol-6-yl)methyl]cyclobutan-1-amine (CID 116937388) is 3-[amino-(2-methyl-1,3-benzoxazol-6-yl)methyl]cyclobutan-1-amine.
What is the SMILES notation for 3-[amino-(2-methyl-1,3-benzoxazol-6-yl)methyl]cyclobutan-1-amine?
The canonical SMILES for 3-[amino-(2-methyl-1,3-benzoxazol-6-yl)methyl]cyclobutan-1-amine is Cc1nc2ccc(C(N)C3CC(N)C3)cc2o1.
What is the InChIKey of 3-[amino-(2-methyl-1,3-benzoxazol-6-yl)methyl]cyclobutan-1-amine?
The InChIKey is BSNNLABKZNCBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-7-16-11-3-2-8(6-12(11)17-7)13(15)9-4-10(14)5-9/h2-3,6,9-10,13H,4-5,14-15H2,1H3.
What are the key properties of 3-[amino-(2-methyl-1,3-benzoxazol-6-yl)methyl]cyclobutan-1-amine?
3-[amino-(2-methyl-1,3-benzoxazol-6-yl)methyl]cyclobutan-1-amine has a molecular weight of 231.30 g/mol, XLogP of 1.87, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[amino-(2-methyl-1,3-benzoxazol-6-yl)methyl]cyclobutan-1-amine is sourced from PubChem (CID 116937388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).