2-(4-pyrrolidin-1-ylphenyl)-1,3-benzoxazol-5-amine

C17H17N3O — CID 25188057

IUPAC2-(4-pyrrolidin-1-ylphenyl)-1,3-benzoxazol-5-amine
SMILESNc1ccc2oc(-c3ccc(N4CCCC4)cc3)nc2c1
InChIInChI=1S/C17H17N3O/c18-13-5-8-16-15(11-13)19-17(21-16)12-3-6-14(7-4-12)20-9-1-2-10-20/h3-8,11H,1-2,9-10,18H2
InChIKeyODBXWAJXHYWUCU-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.68
Rot. Bonds2

About 2-(4-pyrrolidin-1-ylphenyl)-1,3-benzoxazol-5-amine

2-(4-pyrrolidin-1-ylphenyl)-1,3-benzoxazol-5-amine (PubChem CID 25188057) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-(4-pyrrolidin-1-ylphenyl)-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name2-(4-pyrrolidin-1-ylphenyl)-1,3-benzoxazol-5-amine
PubChem CID25188057
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Name2-(4-pyrrolidin-1-ylphenyl)-1,3-benzoxazol-5-amine
SMILESNc1ccc2oc(-c3ccc(N4CCCC4)cc3)nc2c1
InChIInChI=1S/C17H17N3O/c18-13-5-8-16-15(11-13)19-17(21-16)12-3-6-14(7-4-12)20-9-1-2-10-20/h3-8,11H,1-2,9-10,18H2
InChIKeyODBXWAJXHYWUCU-UHFFFAOYSA-N
XLogP3.68
TPSA55.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzoxazol-5-amine
CID 67332589
2-[4-(azetidin-1-yl)phenyl]-1,3-benzoxazole-5-carboxylic acid
CID 11536661
2-(azocan-1-yl)-1,3-benzoxazol-5-amine
CID 79884635
2-pyridin-4-yl-1,3-benzoxazol-5-amine
CID 736009
4-(5-amino-1,3-benzoxazol-2-yl)benzoic acid
CID 45361799
2-[4-(fluoromethyl)phenyl]-1,3-benzoxazol-5-amine
CID 168857392
2-(3-bromophenyl)-5-pyrrolidin-1-yl-1,3-benzoxazole
CID 168512605
2-(4-nitrophenyl)-1,3-benzoxazol-5-amine
CID 14901574
3-(5-amino-1,3-benzoxazol-2-yl)phenol
CID 131880958
4-[5-[[2-(4-aminophenyl)-1,3-benzoxazol-5-yl]methyl]-1,3-benzoxazol-2-yl]aniline
CID 1160387
4-(5-phenyl-1,3-benzoxazol-2-yl)aniline
CID 3933123
4-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]aniline
CID 67334689

Frequently Asked Questions

What is the IUPAC name of 2-(4-pyrrolidin-1-ylphenyl)-1,3-benzoxazol-5-amine?
The IUPAC name of 2-(4-pyrrolidin-1-ylphenyl)-1,3-benzoxazol-5-amine (CID 25188057) is 2-(4-pyrrolidin-1-ylphenyl)-1,3-benzoxazol-5-amine.
What is the SMILES notation for 2-(4-pyrrolidin-1-ylphenyl)-1,3-benzoxazol-5-amine?
The canonical SMILES for 2-(4-pyrrolidin-1-ylphenyl)-1,3-benzoxazol-5-amine is Nc1ccc2oc(-c3ccc(N4CCCC4)cc3)nc2c1.
What is the InChIKey of 2-(4-pyrrolidin-1-ylphenyl)-1,3-benzoxazol-5-amine?
The InChIKey is ODBXWAJXHYWUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O/c18-13-5-8-16-15(11-13)19-17(21-16)12-3-6-14(7-4-12)20-9-1-2-10-20/h3-8,11H,1-2,9-10,18H2.
What are the key properties of 2-(4-pyrrolidin-1-ylphenyl)-1,3-benzoxazol-5-amine?
2-(4-pyrrolidin-1-ylphenyl)-1,3-benzoxazol-5-amine has a molecular weight of 279.34 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-pyrrolidin-1-ylphenyl)-1,3-benzoxazol-5-amine is sourced from PubChem (CID 25188057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).