2-(3-methylpyrrolidin-1-yl)-1,3-benzoxazol-6-amine

C12H15N3O — CID 79893410

IUPAC2-(3-methylpyrrolidin-1-yl)-1,3-benzoxazol-6-amine
SMILESCC1CCN(c2nc3ccc(N)cc3o2)C1
InChIInChI=1S/C12H15N3O/c1-8-4-5-15(7-8)12-14-10-3-2-9(13)6-11(10)16-12/h2-3,6,8H,4-5,7,13H2,1H3
InChIKeyHQYVGIFXBFCMSJ-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.26
Rot. Bonds1

About 2-(3-methylpyrrolidin-1-yl)-1,3-benzoxazol-6-amine

2-(3-methylpyrrolidin-1-yl)-1,3-benzoxazol-6-amine (PubChem CID 79893410) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is 2-(3-methylpyrrolidin-1-yl)-1,3-benzoxazol-6-amine.

Molecular Properties

Compound Name2-(3-methylpyrrolidin-1-yl)-1,3-benzoxazol-6-amine
PubChem CID79893410
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name2-(3-methylpyrrolidin-1-yl)-1,3-benzoxazol-6-amine
SMILESCC1CCN(c2nc3ccc(N)cc3o2)C1
InChIInChI=1S/C12H15N3O/c1-8-4-5-15(7-8)12-14-10-3-2-9(13)6-11(10)16-12/h2-3,6,8H,4-5,7,13H2,1H3
InChIKeyHQYVGIFXBFCMSJ-UHFFFAOYSA-N
XLogP2.26
TPSA55.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.26
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-[3-(diethylamino)pyrrolidin-1-yl]-1,3-benzoxazol-6-amine
CID 79893232
2-(azepan-1-yl)-1,3-benzoxazol-6-amine
CID 79891137
[1-(6-amino-1,3-benzoxazol-2-yl)piperidin-4-yl]methanol
CID 79890926
2-(3-azaspiro[5.5]undecan-3-yl)-1,3-benzoxazol-6-amine
CID 79882584
2-(3-methylthiomorpholin-4-yl)-1,3-benzoxazol-6-amine
CID 79893164
2-[4-(2-methylpropyl)piperazin-1-yl]-1,3-benzoxazol-6-amine
CID 79893228
1-(6-chloro-1,3-benzoxazol-2-yl)pyrrolidin-3-amine
CID 83842622
2-(2,5-dimethylpiperidin-1-yl)-1,3-benzoxazol-5-amine
CID 79890523
4-methyl-1-(6-nitro-1,3-benzoxazol-2-yl)piperidin-3-amine
CID 79881220
2-(4-propylpiperidin-1-yl)-1,3-benzoxazol-5-amine
CID 79890054
2-(4,4-dimethylpiperidin-1-yl)-1,3-benzoxazol-5-amine
CID 79890886
2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-benzoxazol-5-amine
CID 79890290

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylpyrrolidin-1-yl)-1,3-benzoxazol-6-amine?
The IUPAC name of 2-(3-methylpyrrolidin-1-yl)-1,3-benzoxazol-6-amine (CID 79893410) is 2-(3-methylpyrrolidin-1-yl)-1,3-benzoxazol-6-amine.
What is the SMILES notation for 2-(3-methylpyrrolidin-1-yl)-1,3-benzoxazol-6-amine?
The canonical SMILES for 2-(3-methylpyrrolidin-1-yl)-1,3-benzoxazol-6-amine is CC1CCN(c2nc3ccc(N)cc3o2)C1.
What is the InChIKey of 2-(3-methylpyrrolidin-1-yl)-1,3-benzoxazol-6-amine?
The InChIKey is HQYVGIFXBFCMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c1-8-4-5-15(7-8)12-14-10-3-2-9(13)6-11(10)16-12/h2-3,6,8H,4-5,7,13H2,1H3.
What are the key properties of 2-(3-methylpyrrolidin-1-yl)-1,3-benzoxazol-6-amine?
2-(3-methylpyrrolidin-1-yl)-1,3-benzoxazol-6-amine has a molecular weight of 217.27 g/mol, XLogP of 2.26, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylpyrrolidin-1-yl)-1,3-benzoxazol-6-amine is sourced from PubChem (CID 79893410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).