3-[2-ethoxyethyl(methyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile

C15H29N3O — CID 81061358

IUPAC3-[2-ethoxyethyl(methyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
SMILESCCOCCN(C)C1CCCC(C#N)(NC(C)C)C1
InChIInChI=1S/C15H29N3O/c1-5-19-10-9-18(4)14-7-6-8-15(11-14,12-16)17-13(2)3/h13-14,17H,5-11H2,1-4H3
InChIKeyAIIWXMACBLLOLK-UHFFFAOYSA-N
MW267.42 g/mol
LogP2.16
Rot. Bonds7

About 3-[2-ethoxyethyl(methyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile

3-[2-ethoxyethyl(methyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile (PubChem CID 81061358) has the molecular formula C15H29N3O and a molecular weight of 267.42 g/mol. Its IUPAC name is 3-[2-ethoxyethyl(methyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name3-[2-ethoxyethyl(methyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
PubChem CID81061358
Molecular FormulaC15H29N3O
Molecular Weight267.42 g/mol
Exact Mass267.23
IUPAC Name3-[2-ethoxyethyl(methyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
SMILESCCOCCN(C)C1CCCC(C#N)(NC(C)C)C1
InChIInChI=1S/C15H29N3O/c1-5-19-10-9-18(4)14-7-6-8-15(11-14,12-16)17-13(2)3/h13-14,17H,5-11H2,1-4H3
InChIKeyAIIWXMACBLLOLK-UHFFFAOYSA-N
XLogP2.16
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.42
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(ethylamino)-3-[methyl(2-propan-2-yloxyethyl)amino]cyclohexane-1-carbonitrile
CID 81062280
3-[butyl(methyl)amino]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79638527
3-(2-ethoxyethoxy)-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 79625305
3-[cyclopentyl(ethyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 79624977
[3-[2-ethoxyethyl(methyl)amino]-1-(methylamino)cyclohexyl]methanol
CID 81065074
3-[butyl(methyl)amino]-1-(propylamino)cyclohexane-1-carbonitrile
CID 79625630
3-[butan-2-yl(butyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 79628235
3-[methyl(2-propan-2-yloxyethyl)amino]-1-(propylamino)cyclopentane-1-carbonitrile
CID 81061361
methyl 3-[2-ethoxyethyl(methyl)amino]-1-(propan-2-ylamino)cyclopentane-1-carboxylate
CID 81062382
3-[methyl(oxan-3-ylmethyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 79627220
3-(1-ethoxypropan-2-yloxy)-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 103489745
3-[cyclopropylmethyl(ethyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 79625000

Frequently Asked Questions

What is the IUPAC name of 3-[2-ethoxyethyl(methyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile?
The IUPAC name of 3-[2-ethoxyethyl(methyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile (CID 81061358) is 3-[2-ethoxyethyl(methyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile.
What is the SMILES notation for 3-[2-ethoxyethyl(methyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile?
The canonical SMILES for 3-[2-ethoxyethyl(methyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile is CCOCCN(C)C1CCCC(C#N)(NC(C)C)C1.
What is the InChIKey of 3-[2-ethoxyethyl(methyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile?
The InChIKey is AIIWXMACBLLOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O/c1-5-19-10-9-18(4)14-7-6-8-15(11-14,12-16)17-13(2)3/h13-14,17H,5-11H2,1-4H3.
What are the key properties of 3-[2-ethoxyethyl(methyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile?
3-[2-ethoxyethyl(methyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile has a molecular weight of 267.42 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-ethoxyethyl(methyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile is sourced from PubChem (CID 81061358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).