2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]-1,3-benzoxazol-5-amine

C15H22N4O — CID 79964568

IUPAC2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]-1,3-benzoxazol-5-amine
SMILESCN1CCC(CN(C)Cc2nc3cc(N)ccc3o2)C1
InChIInChI=1S/C15H22N4O/c1-18-6-5-11(8-18)9-19(2)10-15-17-13-7-12(16)3-4-14(13)20-15/h3-4,7,11H,5-6,8-10,16H2,1-2H3
InChIKeyLWLDMNXAJNZNAW-UHFFFAOYSA-N
MW274.37 g/mol
LogP1.79
Rot. Bonds4

About 2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]-1,3-benzoxazol-5-amine

2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]-1,3-benzoxazol-5-amine (PubChem CID 79964568) has the molecular formula C15H22N4O and a molecular weight of 274.37 g/mol. Its IUPAC name is 2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]-1,3-benzoxazol-5-amine
PubChem CID79964568
Molecular FormulaC15H22N4O
Molecular Weight274.37 g/mol
Exact Mass274.18
IUPAC Name2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]-1,3-benzoxazol-5-amine
SMILESCN1CCC(CN(C)Cc2nc3cc(N)ccc3o2)C1
InChIInChI=1S/C15H22N4O/c1-18-6-5-11(8-18)9-19(2)10-15-17-13-7-12(16)3-4-14(13)20-15/h3-4,7,11H,5-6,8-10,16H2,1-2H3
InChIKeyLWLDMNXAJNZNAW-UHFFFAOYSA-N
XLogP1.79
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 51.79
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-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]-1,3-benzoxazol-5-amine?
The IUPAC name of 2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]-1,3-benzoxazol-5-amine (CID 79964568) is 2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]-1,3-benzoxazol-5-amine.
What is the SMILES notation for 2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]-1,3-benzoxazol-5-amine?
The canonical SMILES for 2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]-1,3-benzoxazol-5-amine is CN1CCC(CN(C)Cc2nc3cc(N)ccc3o2)C1.
What is the InChIKey of 2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]-1,3-benzoxazol-5-amine?
The InChIKey is LWLDMNXAJNZNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O/c1-18-6-5-11(8-18)9-19(2)10-15-17-13-7-12(16)3-4-14(13)20-15/h3-4,7,11H,5-6,8-10,16H2,1-2H3.
What are the key properties of 2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]-1,3-benzoxazol-5-amine?
2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]-1,3-benzoxazol-5-amine has a molecular weight of 274.37 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]-1,3-benzoxazol-5-amine is sourced from PubChem (CID 79964568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).