3-tert-butyl-1-[2-(pentan-3-ylamino)ethyl]pyrrole-2,5-diol

C15H28N2O2 — CID 91291276

IUPAC3-tert-butyl-1-[2-(pentan-3-ylamino)ethyl]pyrrole-2,5-diol
SMILESCCC(CC)NCCn1c(O)cc(C(C)(C)C)c1O
InChIInChI=1S/C15H28N2O2/c1-6-11(7-2)16-8-9-17-13(18)10-12(14(17)19)15(3,4)5/h10-11,16,18-19H,6-9H2,1-5H3
InChIKeyAHSDKEAMEKCQSL-UHFFFAOYSA-N
MW268.40 g/mol
LogP2.97
Rot. Bonds6

About 3-tert-butyl-1-[2-(pentan-3-ylamino)ethyl]pyrrole-2,5-diol

3-tert-butyl-1-[2-(pentan-3-ylamino)ethyl]pyrrole-2,5-diol (PubChem CID 91291276) has the molecular formula C15H28N2O2 and a molecular weight of 268.40 g/mol. Its IUPAC name is 3-tert-butyl-1-[2-(pentan-3-ylamino)ethyl]pyrrole-2,5-diol.

Molecular Properties

Compound Name3-tert-butyl-1-[2-(pentan-3-ylamino)ethyl]pyrrole-2,5-diol
PubChem CID91291276
Molecular FormulaC15H28N2O2
Molecular Weight268.40 g/mol
Exact Mass268.22
IUPAC Name3-tert-butyl-1-[2-(pentan-3-ylamino)ethyl]pyrrole-2,5-diol
SMILESCCC(CC)NCCn1c(O)cc(C(C)(C)C)c1O
InChIInChI=1S/C15H28N2O2/c1-6-11(7-2)16-8-9-17-13(18)10-12(14(17)19)15(3,4)5/h10-11,16,18-19H,6-9H2,1-5H3
InChIKeyAHSDKEAMEKCQSL-UHFFFAOYSA-N
XLogP2.97
TPSA57.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[2-(pentan-3-ylamino)ethyl]pyrrole-2,5-diol?
The IUPAC name of 3-tert-butyl-1-[2-(pentan-3-ylamino)ethyl]pyrrole-2,5-diol (CID 91291276) is 3-tert-butyl-1-[2-(pentan-3-ylamino)ethyl]pyrrole-2,5-diol.
What is the SMILES notation for 3-tert-butyl-1-[2-(pentan-3-ylamino)ethyl]pyrrole-2,5-diol?
The canonical SMILES for 3-tert-butyl-1-[2-(pentan-3-ylamino)ethyl]pyrrole-2,5-diol is CCC(CC)NCCn1c(O)cc(C(C)(C)C)c1O.
What is the InChIKey of 3-tert-butyl-1-[2-(pentan-3-ylamino)ethyl]pyrrole-2,5-diol?
The InChIKey is AHSDKEAMEKCQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O2/c1-6-11(7-2)16-8-9-17-13(18)10-12(14(17)19)15(3,4)5/h10-11,16,18-19H,6-9H2,1-5H3.
What are the key properties of 3-tert-butyl-1-[2-(pentan-3-ylamino)ethyl]pyrrole-2,5-diol?
3-tert-butyl-1-[2-(pentan-3-ylamino)ethyl]pyrrole-2,5-diol has a molecular weight of 268.40 g/mol, XLogP of 2.97, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-[2-(pentan-3-ylamino)ethyl]pyrrole-2,5-diol is sourced from PubChem (CID 91291276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).