2-[2-[6-(2-aminoethyl)-1,3-benzoxazol-2-yl]ethyl]guanidine

C12H17N5O — CID 71815806

IUPAC2-[2-[6-(2-aminoethyl)-1,3-benzoxazol-2-yl]ethyl]guanidine
SMILESNCCc1ccc2nc(CCN=C(N)N)oc2c1
InChIInChI=1S/C12H17N5O/c13-5-3-8-1-2-9-10(7-8)18-11(17-9)4-6-16-12(14)15/h1-2,7H,3-6,13H2,(H4,14,15,16)
InChIKeyJZOMRPDSCWYDCH-UHFFFAOYSA-N
MW247.30 g/mol
LogP0.14
Rot. Bonds5

About 2-[2-[6-(2-aminoethyl)-1,3-benzoxazol-2-yl]ethyl]guanidine

2-[2-[6-(2-aminoethyl)-1,3-benzoxazol-2-yl]ethyl]guanidine (PubChem CID 71815806) has the molecular formula C12H17N5O and a molecular weight of 247.30 g/mol. Its IUPAC name is 2-[2-[6-(2-aminoethyl)-1,3-benzoxazol-2-yl]ethyl]guanidine.

Molecular Properties

Compound Name2-[2-[6-(2-aminoethyl)-1,3-benzoxazol-2-yl]ethyl]guanidine
PubChem CID71815806
Molecular FormulaC12H17N5O
Molecular Weight247.30 g/mol
Exact Mass247.14
IUPAC Name2-[2-[6-(2-aminoethyl)-1,3-benzoxazol-2-yl]ethyl]guanidine
SMILESNCCc1ccc2nc(CCN=C(N)N)oc2c1
InChIInChI=1S/C12H17N5O/c13-5-3-8-1-2-9-10(7-8)18-11(17-9)4-6-16-12(14)15/h1-2,7H,3-6,13H2,(H4,14,15,16)
InChIKeyJZOMRPDSCWYDCH-UHFFFAOYSA-N
XLogP0.14
TPSA116.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[6-(bromomethyl)-1,3-benzoxazol-2-yl]methanamine
CID 118825667
[2-(2-aminoethyl)-1,3-benzoxazol-5-yl]methanol
CID 83949449
(2-propyl-1,3-benzoxazol-6-yl)methanol
CID 82357761
2-[5-(aminomethyl)-1,3-benzoxazol-2-yl]ethanamine
CID 83949471
5-(2-methyl-1,3-benzoxazol-6-yl)pentan-1-amine
CID 96671897
4-[(6-chloro-1,3-benzoxazol-2-yl)methyl]aniline
CID 81434208
6-(bromomethyl)-2-butyl-1,3-benzoxazole
CID 146453858
4-[2-(6-methoxy-1,3-benzoxazol-2-yl)ethyl]aniline
CID 102696265
6-methyl-2-[2-(6-methyl-1,3-benzoxazol-2-yl)ethyl]-1,3-benzoxazole
CID 656381
[2-(aminomethyl)-1,3-benzoxazol-5-yl]methanamine
CID 83949465
2-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-benzoxazol-2-yl]ethanamine
CID 83949525
2-(2-methylbutyl)-1,3-benzoxazol-6-amine
CID 112694836

Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-(2-aminoethyl)-1,3-benzoxazol-2-yl]ethyl]guanidine?
The IUPAC name of 2-[2-[6-(2-aminoethyl)-1,3-benzoxazol-2-yl]ethyl]guanidine (CID 71815806) is 2-[2-[6-(2-aminoethyl)-1,3-benzoxazol-2-yl]ethyl]guanidine.
What is the SMILES notation for 2-[2-[6-(2-aminoethyl)-1,3-benzoxazol-2-yl]ethyl]guanidine?
The canonical SMILES for 2-[2-[6-(2-aminoethyl)-1,3-benzoxazol-2-yl]ethyl]guanidine is NCCc1ccc2nc(CCN=C(N)N)oc2c1.
What is the InChIKey of 2-[2-[6-(2-aminoethyl)-1,3-benzoxazol-2-yl]ethyl]guanidine?
The InChIKey is JZOMRPDSCWYDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O/c13-5-3-8-1-2-9-10(7-8)18-11(17-9)4-6-16-12(14)15/h1-2,7H,3-6,13H2,(H4,14,15,16).
What are the key properties of 2-[2-[6-(2-aminoethyl)-1,3-benzoxazol-2-yl]ethyl]guanidine?
2-[2-[6-(2-aminoethyl)-1,3-benzoxazol-2-yl]ethyl]guanidine has a molecular weight of 247.30 g/mol, XLogP of 0.14, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[6-(2-aminoethyl)-1,3-benzoxazol-2-yl]ethyl]guanidine is sourced from PubChem (CID 71815806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).