1-(2-methoxyethylamino)-4-propan-2-ylcyclohexane-1-carbonitrile

C13H24N2O — CID 62704486

IUPAC1-(2-methoxyethylamino)-4-propan-2-ylcyclohexane-1-carbonitrile
SMILESCOCCNC1(C#N)CCC(C(C)C)CC1
InChIInChI=1S/C13H24N2O/c1-11(2)12-4-6-13(10-14,7-5-12)15-8-9-16-3/h11-12,15H,4-9H2,1-3H3
InChIKeyBKRJTBGKAWZJLP-UHFFFAOYSA-N
MW224.35 g/mol
LogP2.33
Rot. Bonds5

About 1-(2-methoxyethylamino)-4-propan-2-ylcyclohexane-1-carbonitrile

1-(2-methoxyethylamino)-4-propan-2-ylcyclohexane-1-carbonitrile (PubChem CID 62704486) has the molecular formula C13H24N2O and a molecular weight of 224.35 g/mol. Its IUPAC name is 1-(2-methoxyethylamino)-4-propan-2-ylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(2-methoxyethylamino)-4-propan-2-ylcyclohexane-1-carbonitrile
PubChem CID62704486
Molecular FormulaC13H24N2O
Molecular Weight224.35 g/mol
Exact Mass224.19
IUPAC Name1-(2-methoxyethylamino)-4-propan-2-ylcyclohexane-1-carbonitrile
SMILESCOCCNC1(C#N)CCC(C(C)C)CC1
InChIInChI=1S/C13H24N2O/c1-11(2)12-4-6-13(10-14,7-5-12)15-8-9-16-3/h11-12,15H,4-9H2,1-3H3
InChIKeyBKRJTBGKAWZJLP-UHFFFAOYSA-N
XLogP2.33
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 52.33
H-Bond Donors ≤ 51
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 1-(2-methoxyethylamino)-4-propan-2-ylcyclohexane-1-carbonitrile?
The IUPAC name of 1-(2-methoxyethylamino)-4-propan-2-ylcyclohexane-1-carbonitrile (CID 62704486) is 1-(2-methoxyethylamino)-4-propan-2-ylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(2-methoxyethylamino)-4-propan-2-ylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-(2-methoxyethylamino)-4-propan-2-ylcyclohexane-1-carbonitrile is COCCNC1(C#N)CCC(C(C)C)CC1.
What is the InChIKey of 1-(2-methoxyethylamino)-4-propan-2-ylcyclohexane-1-carbonitrile?
The InChIKey is BKRJTBGKAWZJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O/c1-11(2)12-4-6-13(10-14,7-5-12)15-8-9-16-3/h11-12,15H,4-9H2,1-3H3.
What are the key properties of 1-(2-methoxyethylamino)-4-propan-2-ylcyclohexane-1-carbonitrile?
1-(2-methoxyethylamino)-4-propan-2-ylcyclohexane-1-carbonitrile has a molecular weight of 224.35 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethylamino)-4-propan-2-ylcyclohexane-1-carbonitrile is sourced from PubChem (CID 62704486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).