1-ethyl-4-(3-hydroxypropylamino)azepane-4-carbonitrile

C12H23N3O — CID 65076348

IUPAC1-ethyl-4-(3-hydroxypropylamino)azepane-4-carbonitrile
SMILESCCN1CCCC(C#N)(NCCCO)CC1
InChIInChI=1S/C12H23N3O/c1-2-15-8-3-5-12(11-13,6-9-15)14-7-4-10-16/h14,16H,2-10H2,1H3
InChIKeyISRSUCVTKVGLHD-UHFFFAOYSA-N
MW225.34 g/mol
LogP0.73
Rot. Bonds5

About 1-ethyl-4-(3-hydroxypropylamino)azepane-4-carbonitrile

1-ethyl-4-(3-hydroxypropylamino)azepane-4-carbonitrile (PubChem CID 65076348) has the molecular formula C12H23N3O and a molecular weight of 225.34 g/mol. Its IUPAC name is 1-ethyl-4-(3-hydroxypropylamino)azepane-4-carbonitrile.

Molecular Properties

Compound Name1-ethyl-4-(3-hydroxypropylamino)azepane-4-carbonitrile
PubChem CID65076348
Molecular FormulaC12H23N3O
Molecular Weight225.34 g/mol
Exact Mass225.18
IUPAC Name1-ethyl-4-(3-hydroxypropylamino)azepane-4-carbonitrile
SMILESCCN1CCCC(C#N)(NCCCO)CC1
InChIInChI=1S/C12H23N3O/c1-2-15-8-3-5-12(11-13,6-9-15)14-7-4-10-16/h14,16H,2-10H2,1H3
InChIKeyISRSUCVTKVGLHD-UHFFFAOYSA-N
XLogP0.73
TPSA59.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1-ethyl-4-(3-hydroxypropylamino)azepane-4-carbonitrile?
The IUPAC name of 1-ethyl-4-(3-hydroxypropylamino)azepane-4-carbonitrile (CID 65076348) is 1-ethyl-4-(3-hydroxypropylamino)azepane-4-carbonitrile.
What is the SMILES notation for 1-ethyl-4-(3-hydroxypropylamino)azepane-4-carbonitrile?
The canonical SMILES for 1-ethyl-4-(3-hydroxypropylamino)azepane-4-carbonitrile is CCN1CCCC(C#N)(NCCCO)CC1.
What is the InChIKey of 1-ethyl-4-(3-hydroxypropylamino)azepane-4-carbonitrile?
The InChIKey is ISRSUCVTKVGLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O/c1-2-15-8-3-5-12(11-13,6-9-15)14-7-4-10-16/h14,16H,2-10H2,1H3.
What are the key properties of 1-ethyl-4-(3-hydroxypropylamino)azepane-4-carbonitrile?
1-ethyl-4-(3-hydroxypropylamino)azepane-4-carbonitrile has a molecular weight of 225.34 g/mol, XLogP of 0.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(3-hydroxypropylamino)azepane-4-carbonitrile is sourced from PubChem (CID 65076348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).