4-[2-(dimethylamino)ethylamino]oxepane-4-carbonitrile

C11H21N3O — CID 65079338

IUPAC4-[2-(dimethylamino)ethylamino]oxepane-4-carbonitrile
SMILESCN(C)CCNC1(C#N)CCCOCC1
InChIInChI=1S/C11H21N3O/c1-14(2)7-6-13-11(10-12)4-3-8-15-9-5-11/h13H,3-9H2,1-2H3
InChIKeyULKRKGHTGZXVKN-UHFFFAOYSA-N
MW211.31 g/mol
LogP0.60
Rot. Bonds4

About 4-[2-(dimethylamino)ethylamino]oxepane-4-carbonitrile

4-[2-(dimethylamino)ethylamino]oxepane-4-carbonitrile (PubChem CID 65079338) has the molecular formula C11H21N3O and a molecular weight of 211.31 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethylamino]oxepane-4-carbonitrile.

Molecular Properties

Compound Name4-[2-(dimethylamino)ethylamino]oxepane-4-carbonitrile
PubChem CID65079338
Molecular FormulaC11H21N3O
Molecular Weight211.31 g/mol
Exact Mass211.17
IUPAC Name4-[2-(dimethylamino)ethylamino]oxepane-4-carbonitrile
SMILESCN(C)CCNC1(C#N)CCCOCC1
InChIInChI=1S/C11H21N3O/c1-14(2)7-6-13-11(10-12)4-3-8-15-9-5-11/h13H,3-9H2,1-2H3
InChIKeyULKRKGHTGZXVKN-UHFFFAOYSA-N
XLogP0.60
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(dimethylamino)ethylamino]-4-propylcycloheptane-1-carbonitrile
CID 65089402
1-[2-(dimethylamino)ethylamino]-3-propan-2-ylcyclohexane-1-carbonitrile
CID 107449291
1-acetyl-4-[2-(dimethylamino)ethylamino]piperidine-4-carbonitrile
CID 28703069
3-[2-(dimethylamino)ethylamino]-1-methylpyrrolidine-3-carbonitrile
CID 62977137
ethyl 4-[2-(dimethylamino)ethylamino]oxepane-4-carboxylate
CID 65079017
3-(2-methoxyethylamino)oxolane-3-carbonitrile
CID 63335677
4-cyano-4-(dimethylsulfamoylamino)oxane
CID 82290117
1-(propylamino)cyclopropane-1-carbonitrile
CID 103439401
3-(2-azidoethylamino)oxolane-3-carbonitrile
CID 66189196
1-[2-(diethylamino)ethylamino]-4-ethylcycloheptane-1-carbonitrile
CID 65088092
5-chloro-2-[2-(dimethylamino)ethylamino]-1,3-dihydroindene-2-carbonitrile
CID 115349226
3-[methyl(oxolan-3-yl)amino]-1-(propylamino)cyclohexane-1-carbonitrile
CID 82748855

Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)ethylamino]oxepane-4-carbonitrile?
The IUPAC name of 4-[2-(dimethylamino)ethylamino]oxepane-4-carbonitrile (CID 65079338) is 4-[2-(dimethylamino)ethylamino]oxepane-4-carbonitrile.
What is the SMILES notation for 4-[2-(dimethylamino)ethylamino]oxepane-4-carbonitrile?
The canonical SMILES for 4-[2-(dimethylamino)ethylamino]oxepane-4-carbonitrile is CN(C)CCNC1(C#N)CCCOCC1.
What is the InChIKey of 4-[2-(dimethylamino)ethylamino]oxepane-4-carbonitrile?
The InChIKey is ULKRKGHTGZXVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O/c1-14(2)7-6-13-11(10-12)4-3-8-15-9-5-11/h13H,3-9H2,1-2H3.
What are the key properties of 4-[2-(dimethylamino)ethylamino]oxepane-4-carbonitrile?
4-[2-(dimethylamino)ethylamino]oxepane-4-carbonitrile has a molecular weight of 211.31 g/mol, XLogP of 0.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)ethylamino]oxepane-4-carbonitrile is sourced from PubChem (CID 65079338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).