3-amino-4-(2,5-dihydropyrrol-1-yl)butan-2-ol

C8H16N2O — CID 65418787

IUPAC3-amino-4-(2,5-dihydropyrrol-1-yl)butan-2-ol
SMILESCC(O)C(N)CN1CC=CC1
InChIInChI=1S/C8H16N2O/c1-7(11)8(9)6-10-4-2-3-5-10/h2-3,7-8,11H,4-6,9H2,1H3
InChIKeyXCQJDMQELBRDTG-UHFFFAOYSA-N
MW156.23 g/mol
LogP-0.43
Rot. Bonds3

About 3-amino-4-(2,5-dihydropyrrol-1-yl)butan-2-ol

3-amino-4-(2,5-dihydropyrrol-1-yl)butan-2-ol (PubChem CID 65418787) has the molecular formula C8H16N2O and a molecular weight of 156.23 g/mol. Its IUPAC name is 3-amino-4-(2,5-dihydropyrrol-1-yl)butan-2-ol.

Molecular Properties

Compound Name3-amino-4-(2,5-dihydropyrrol-1-yl)butan-2-ol
PubChem CID65418787
Molecular FormulaC8H16N2O
Molecular Weight156.23 g/mol
Exact Mass156.13
IUPAC Name3-amino-4-(2,5-dihydropyrrol-1-yl)butan-2-ol
SMILESCC(O)C(N)CN1CC=CC1
InChIInChI=1S/C8H16N2O/c1-7(11)8(9)6-10-4-2-3-5-10/h2-3,7-8,11H,4-6,9H2,1H3
InChIKeyXCQJDMQELBRDTG-UHFFFAOYSA-N
XLogP-0.43
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.23
LogP ≤ 5-0.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(2,5-dihydropyrrol-1-yl)butan-2-ol?
The IUPAC name of 3-amino-4-(2,5-dihydropyrrol-1-yl)butan-2-ol (CID 65418787) is 3-amino-4-(2,5-dihydropyrrol-1-yl)butan-2-ol.
What is the SMILES notation for 3-amino-4-(2,5-dihydropyrrol-1-yl)butan-2-ol?
The canonical SMILES for 3-amino-4-(2,5-dihydropyrrol-1-yl)butan-2-ol is CC(O)C(N)CN1CC=CC1.
What is the InChIKey of 3-amino-4-(2,5-dihydropyrrol-1-yl)butan-2-ol?
The InChIKey is XCQJDMQELBRDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O/c1-7(11)8(9)6-10-4-2-3-5-10/h2-3,7-8,11H,4-6,9H2,1H3.
What are the key properties of 3-amino-4-(2,5-dihydropyrrol-1-yl)butan-2-ol?
3-amino-4-(2,5-dihydropyrrol-1-yl)butan-2-ol has a molecular weight of 156.23 g/mol, XLogP of -0.43, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(2,5-dihydropyrrol-1-yl)butan-2-ol is sourced from PubChem (CID 65418787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).