5-chloro-2-(2-pyrrolidin-1-ylethyl)-1,3-benzoxazol-6-amine

C13H16ClN3O — CID 115539881

IUPAC5-chloro-2-(2-pyrrolidin-1-ylethyl)-1,3-benzoxazol-6-amine
SMILESNc1cc2oc(CCN3CCCC3)nc2cc1Cl
InChIInChI=1S/C13H16ClN3O/c14-9-7-11-12(8-10(9)15)18-13(16-11)3-6-17-4-1-2-5-17/h7-8H,1-6,15H2
InChIKeyQVWPSEOGOPZXRV-UHFFFAOYSA-N
MW265.74 g/mol
LogP2.70
Rot. Bonds3

About 5-chloro-2-(2-pyrrolidin-1-ylethyl)-1,3-benzoxazol-6-amine

5-chloro-2-(2-pyrrolidin-1-ylethyl)-1,3-benzoxazol-6-amine (PubChem CID 115539881) has the molecular formula C13H16ClN3O and a molecular weight of 265.74 g/mol. Its IUPAC name is 5-chloro-2-(2-pyrrolidin-1-ylethyl)-1,3-benzoxazol-6-amine.

Molecular Properties

Compound Name5-chloro-2-(2-pyrrolidin-1-ylethyl)-1,3-benzoxazol-6-amine
PubChem CID115539881
Molecular FormulaC13H16ClN3O
Molecular Weight265.74 g/mol
Exact Mass265.10
IUPAC Name5-chloro-2-(2-pyrrolidin-1-ylethyl)-1,3-benzoxazol-6-amine
SMILESNc1cc2oc(CCN3CCCC3)nc2cc1Cl
InChIInChI=1S/C13H16ClN3O/c14-9-7-11-12(8-10(9)15)18-13(16-11)3-6-17-4-1-2-5-17/h7-8H,1-6,15H2
InChIKeyQVWPSEOGOPZXRV-UHFFFAOYSA-N
XLogP2.70
TPSA55.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-chloro-2-(2-pyrrolidin-1-ylethyl)-1,3-benzoxazol-6-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6-amino-5-chloro-1,3-benzoxazol-2-yl)methanol
CID 91636106
5-chloro-2-[2-(oxolan-2-yl)ethyl]-1,3-benzoxazol-6-amine
CID 113331588
5-chloro-2-(2,2-dimethylpropyl)-1,3-benzoxazol-6-amine
CID 115539596
5-chloro-2-[2-(4-methylphenyl)ethyl]-1,3-benzoxazol-6-amine
CID 115539870
5-chloro-2-[(3,4-dichlorophenyl)methyl]-1,3-benzoxazol-6-amine
CID 115539598
5-chloro-2-[(3-chlorophenyl)methyl]-1,3-benzoxazol-6-amine
CID 115539645
3-(5,6-dichloro-1,3-benzoxazol-2-yl)propan-1-amine
CID 82232079
2-(azocan-1-ylmethyl)-1,3-benzoxazol-5-amine
CID 79964558
2-(3-piperidin-1-ylpropyl)-1,3-benzoxazole
CID 139877726
2-ethyl-5-fluoro-1,3-benzoxazol-6-amine
CID 70639293
5-chloro-2-(2-phenylcyclopropyl)-1,3-benzoxazol-6-amine
CID 115539806
2-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine
CID 151369939

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(2-pyrrolidin-1-ylethyl)-1,3-benzoxazol-6-amine?
The IUPAC name of 5-chloro-2-(2-pyrrolidin-1-ylethyl)-1,3-benzoxazol-6-amine (CID 115539881) is 5-chloro-2-(2-pyrrolidin-1-ylethyl)-1,3-benzoxazol-6-amine.
What is the SMILES notation for 5-chloro-2-(2-pyrrolidin-1-ylethyl)-1,3-benzoxazol-6-amine?
The canonical SMILES for 5-chloro-2-(2-pyrrolidin-1-ylethyl)-1,3-benzoxazol-6-amine is Nc1cc2oc(CCN3CCCC3)nc2cc1Cl.
What is the InChIKey of 5-chloro-2-(2-pyrrolidin-1-ylethyl)-1,3-benzoxazol-6-amine?
The InChIKey is QVWPSEOGOPZXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O/c14-9-7-11-12(8-10(9)15)18-13(16-11)3-6-17-4-1-2-5-17/h7-8H,1-6,15H2.
What are the key properties of 5-chloro-2-(2-pyrrolidin-1-ylethyl)-1,3-benzoxazol-6-amine?
5-chloro-2-(2-pyrrolidin-1-ylethyl)-1,3-benzoxazol-6-amine has a molecular weight of 265.74 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(2-pyrrolidin-1-ylethyl)-1,3-benzoxazol-6-amine is sourced from PubChem (CID 115539881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).