2-N-(3-pyrrolidin-1-ylpropyl)-1,3-benzoxazole-2,6-diamine

C14H20N4O — CID 79893006

IUPAC2-N-(3-pyrrolidin-1-ylpropyl)-1,3-benzoxazole-2,6-diamine
SMILESNc1ccc2nc(NCCCN3CCCC3)oc2c1
InChIInChI=1S/C14H20N4O/c15-11-4-5-12-13(10-11)19-14(17-12)16-6-3-9-18-7-1-2-8-18/h4-5,10H,1-3,6-9,15H2,(H,16,17)
InChIKeyRTMHOZHODBZEFJ-UHFFFAOYSA-N
MW260.34 g/mol
LogP2.31
Rot. Bonds5

About 2-N-(3-pyrrolidin-1-ylpropyl)-1,3-benzoxazole-2,6-diamine

2-N-(3-pyrrolidin-1-ylpropyl)-1,3-benzoxazole-2,6-diamine (PubChem CID 79893006) has the molecular formula C14H20N4O and a molecular weight of 260.34 g/mol. Its IUPAC name is 2-N-(3-pyrrolidin-1-ylpropyl)-1,3-benzoxazole-2,6-diamine.

Molecular Properties

Compound Name2-N-(3-pyrrolidin-1-ylpropyl)-1,3-benzoxazole-2,6-diamine
PubChem CID79893006
Molecular FormulaC14H20N4O
Molecular Weight260.34 g/mol
Exact Mass260.16
IUPAC Name2-N-(3-pyrrolidin-1-ylpropyl)-1,3-benzoxazole-2,6-diamine
SMILESNc1ccc2nc(NCCCN3CCCC3)oc2c1
InChIInChI=1S/C14H20N4O/c15-11-4-5-12-13(10-11)19-14(17-12)16-6-3-9-18-7-1-2-8-18/h4-5,10H,1-3,6-9,15H2,(H,16,17)
InChIKeyRTMHOZHODBZEFJ-UHFFFAOYSA-N
XLogP2.31
TPSA67.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-(3-pyrrolidin-1-ylpropyl)-1,3-benzoxazole-2,6-diamine?
The IUPAC name of 2-N-(3-pyrrolidin-1-ylpropyl)-1,3-benzoxazole-2,6-diamine (CID 79893006) is 2-N-(3-pyrrolidin-1-ylpropyl)-1,3-benzoxazole-2,6-diamine.
What is the SMILES notation for 2-N-(3-pyrrolidin-1-ylpropyl)-1,3-benzoxazole-2,6-diamine?
The canonical SMILES for 2-N-(3-pyrrolidin-1-ylpropyl)-1,3-benzoxazole-2,6-diamine is Nc1ccc2nc(NCCCN3CCCC3)oc2c1.
What is the InChIKey of 2-N-(3-pyrrolidin-1-ylpropyl)-1,3-benzoxazole-2,6-diamine?
The InChIKey is RTMHOZHODBZEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O/c15-11-4-5-12-13(10-11)19-14(17-12)16-6-3-9-18-7-1-2-8-18/h4-5,10H,1-3,6-9,15H2,(H,16,17).
What are the key properties of 2-N-(3-pyrrolidin-1-ylpropyl)-1,3-benzoxazole-2,6-diamine?
2-N-(3-pyrrolidin-1-ylpropyl)-1,3-benzoxazole-2,6-diamine has a molecular weight of 260.34 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-pyrrolidin-1-ylpropyl)-1,3-benzoxazole-2,6-diamine is sourced from PubChem (CID 79893006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).