4-(2-methylprop-1-enyl)-1-propan-2-ylazepan-4-ol

C13H25NO — CID 79189587

IUPAC4-(2-methylprop-1-enyl)-1-propan-2-ylazepan-4-ol
SMILESCC(C)=CC1(O)CCCN(C(C)C)CC1
InChIInChI=1S/C13H25NO/c1-11(2)10-13(15)6-5-8-14(9-7-13)12(3)4/h10,12,15H,5-9H2,1-4H3
InChIKeyQITDQEOZUROHBE-UHFFFAOYSA-N
MW211.35 g/mol
LogP2.58
Rot. Bonds2

About 4-(2-methylprop-1-enyl)-1-propan-2-ylazepan-4-ol

4-(2-methylprop-1-enyl)-1-propan-2-ylazepan-4-ol (PubChem CID 79189587) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is 4-(2-methylprop-1-enyl)-1-propan-2-ylazepan-4-ol.

Molecular Properties

Compound Name4-(2-methylprop-1-enyl)-1-propan-2-ylazepan-4-ol
PubChem CID79189587
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC Name4-(2-methylprop-1-enyl)-1-propan-2-ylazepan-4-ol
SMILESCC(C)=CC1(O)CCCN(C(C)C)CC1
InChIInChI=1S/C13H25NO/c1-11(2)10-13(15)6-5-8-14(9-7-13)12(3)4/h10,12,15H,5-9H2,1-4H3
InChIKeyQITDQEOZUROHBE-UHFFFAOYSA-N
XLogP2.58
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-(2-methylprop-1-enyl)-1-propan-2-ylazepan-4-ol?
The IUPAC name of 4-(2-methylprop-1-enyl)-1-propan-2-ylazepan-4-ol (CID 79189587) is 4-(2-methylprop-1-enyl)-1-propan-2-ylazepan-4-ol.
What is the SMILES notation for 4-(2-methylprop-1-enyl)-1-propan-2-ylazepan-4-ol?
The canonical SMILES for 4-(2-methylprop-1-enyl)-1-propan-2-ylazepan-4-ol is CC(C)=CC1(O)CCCN(C(C)C)CC1.
What is the InChIKey of 4-(2-methylprop-1-enyl)-1-propan-2-ylazepan-4-ol?
The InChIKey is QITDQEOZUROHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO/c1-11(2)10-13(15)6-5-8-14(9-7-13)12(3)4/h10,12,15H,5-9H2,1-4H3.
What are the key properties of 4-(2-methylprop-1-enyl)-1-propan-2-ylazepan-4-ol?
4-(2-methylprop-1-enyl)-1-propan-2-ylazepan-4-ol has a molecular weight of 211.35 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylprop-1-enyl)-1-propan-2-ylazepan-4-ol is sourced from PubChem (CID 79189587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).