1-but-3-enyl-1,4-diazepan-6-ol

C9H18N2O — CID 130542380

IUPAC1-but-3-enyl-1,4-diazepan-6-ol
SMILESC=CCCN1CCNCC(O)C1
InChIInChI=1S/C9H18N2O/c1-2-3-5-11-6-4-10-7-9(12)8-11/h2,9-10,12H,1,3-8H2
InChIKeyDALOIKCDRGNQAK-UHFFFAOYSA-N
MW170.26 g/mol
LogP-0.17
Rot. Bonds3

About 1-but-3-enyl-1,4-diazepan-6-ol

1-but-3-enyl-1,4-diazepan-6-ol (PubChem CID 130542380) has the molecular formula C9H18N2O and a molecular weight of 170.26 g/mol. Its IUPAC name is 1-but-3-enyl-1,4-diazepan-6-ol.

Molecular Properties

Compound Name1-but-3-enyl-1,4-diazepan-6-ol
PubChem CID130542380
Molecular FormulaC9H18N2O
Molecular Weight170.26 g/mol
Exact Mass170.14
IUPAC Name1-but-3-enyl-1,4-diazepan-6-ol
SMILESC=CCCN1CCNCC(O)C1
InChIInChI=1S/C9H18N2O/c1-2-3-5-11-6-4-10-7-9(12)8-11/h2,9-10,12H,1,3-8H2
InChIKeyDALOIKCDRGNQAK-UHFFFAOYSA-N
XLogP-0.17
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.26
LogP ≤ 5-0.17
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 1-but-3-enyl-1,4-diazepan-6-ol?
The IUPAC name of 1-but-3-enyl-1,4-diazepan-6-ol (CID 130542380) is 1-but-3-enyl-1,4-diazepan-6-ol.
What is the SMILES notation for 1-but-3-enyl-1,4-diazepan-6-ol?
The canonical SMILES for 1-but-3-enyl-1,4-diazepan-6-ol is C=CCCN1CCNCC(O)C1.
What is the InChIKey of 1-but-3-enyl-1,4-diazepan-6-ol?
The InChIKey is DALOIKCDRGNQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O/c1-2-3-5-11-6-4-10-7-9(12)8-11/h2,9-10,12H,1,3-8H2.
What are the key properties of 1-but-3-enyl-1,4-diazepan-6-ol?
1-but-3-enyl-1,4-diazepan-6-ol has a molecular weight of 170.26 g/mol, XLogP of -0.17, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enyl-1,4-diazepan-6-ol is sourced from PubChem (CID 130542380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).