2-(1,4-diazepan-1-yl)octan-1-ol

C13H28N2O — CID 61049037

IUPAC2-(1,4-diazepan-1-yl)octan-1-ol
SMILESCCCCCCC(CO)N1CCCNCC1
InChIInChI=1S/C13H28N2O/c1-2-3-4-5-7-13(12-16)15-10-6-8-14-9-11-15/h13-14,16H,2-12H2,1H3
InChIKeyAVKYTGIIAIIHHN-UHFFFAOYSA-N
MW228.38 g/mol
LogP1.61
Rot. Bonds7

About 2-(1,4-diazepan-1-yl)octan-1-ol

2-(1,4-diazepan-1-yl)octan-1-ol (PubChem CID 61049037) has the molecular formula C13H28N2O and a molecular weight of 228.38 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)octan-1-ol.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)octan-1-ol
PubChem CID61049037
Molecular FormulaC13H28N2O
Molecular Weight228.38 g/mol
Exact Mass228.22
IUPAC Name2-(1,4-diazepan-1-yl)octan-1-ol
SMILESCCCCCCC(CO)N1CCCNCC1
InChIInChI=1S/C13H28N2O/c1-2-3-4-5-7-13(12-16)15-10-6-8-14-9-11-15/h13-14,16H,2-12H2,1H3
InChIKeyAVKYTGIIAIIHHN-UHFFFAOYSA-N
XLogP1.61
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)octan-1-ol?
The IUPAC name of 2-(1,4-diazepan-1-yl)octan-1-ol (CID 61049037) is 2-(1,4-diazepan-1-yl)octan-1-ol.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)octan-1-ol?
The canonical SMILES for 2-(1,4-diazepan-1-yl)octan-1-ol is CCCCCCC(CO)N1CCCNCC1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)octan-1-ol?
The InChIKey is AVKYTGIIAIIHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O/c1-2-3-4-5-7-13(12-16)15-10-6-8-14-9-11-15/h13-14,16H,2-12H2,1H3.
What are the key properties of 2-(1,4-diazepan-1-yl)octan-1-ol?
2-(1,4-diazepan-1-yl)octan-1-ol has a molecular weight of 228.38 g/mol, XLogP of 1.61, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)octan-1-ol is sourced from PubChem (CID 61049037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).