2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-1,3-benzoxazol-5-amine

C14H20N4O — CID 79964226

IUPAC2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-1,3-benzoxazol-5-amine
SMILESCN(C)C1CCN(Cc2nc3cc(N)ccc3o2)C1
InChIInChI=1S/C14H20N4O/c1-17(2)11-5-6-18(8-11)9-14-16-12-7-10(15)3-4-13(12)19-14/h3-4,7,11H,5-6,8-9,15H2,1-2H3
InChIKeyOMFNRRKISAHHBM-UHFFFAOYSA-N
MW260.34 g/mol
LogP1.55
Rot. Bonds3

About 2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-1,3-benzoxazol-5-amine

2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-1,3-benzoxazol-5-amine (PubChem CID 79964226) has the molecular formula C14H20N4O and a molecular weight of 260.34 g/mol. Its IUPAC name is 2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-1,3-benzoxazol-5-amine
PubChem CID79964226
Molecular FormulaC14H20N4O
Molecular Weight260.34 g/mol
Exact Mass260.16
IUPAC Name2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-1,3-benzoxazol-5-amine
SMILESCN(C)C1CCN(Cc2nc3cc(N)ccc3o2)C1
InChIInChI=1S/C14H20N4O/c1-17(2)11-5-6-18(8-11)9-14-16-12-7-10(15)3-4-13(12)19-14/h3-4,7,11H,5-6,8-9,15H2,1-2H3
InChIKeyOMFNRRKISAHHBM-UHFFFAOYSA-N
XLogP1.55
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-1,3-benzoxazol-5-amine?
The IUPAC name of 2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-1,3-benzoxazol-5-amine (CID 79964226) is 2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-1,3-benzoxazol-5-amine.
What is the SMILES notation for 2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-1,3-benzoxazol-5-amine?
The canonical SMILES for 2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-1,3-benzoxazol-5-amine is CN(C)C1CCN(Cc2nc3cc(N)ccc3o2)C1.
What is the InChIKey of 2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-1,3-benzoxazol-5-amine?
The InChIKey is OMFNRRKISAHHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O/c1-17(2)11-5-6-18(8-11)9-14-16-12-7-10(15)3-4-13(12)19-14/h3-4,7,11H,5-6,8-9,15H2,1-2H3.
What are the key properties of 2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-1,3-benzoxazol-5-amine?
2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-1,3-benzoxazol-5-amine has a molecular weight of 260.34 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-1,3-benzoxazol-5-amine is sourced from PubChem (CID 79964226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).