4-tert-butyl-1-(2-methoxyethylamino)cyclohexane-1-carbonitrile

C14H26N2O — CID 55084824

IUPAC4-tert-butyl-1-(2-methoxyethylamino)cyclohexane-1-carbonitrile
SMILESCOCCNC1(C#N)CCC(C(C)(C)C)CC1
InChIInChI=1S/C14H26N2O/c1-13(2,3)12-5-7-14(11-15,8-6-12)16-9-10-17-4/h12,16H,5-10H2,1-4H3
InChIKeyMUIDHGKWZWFVSU-UHFFFAOYSA-N
MW238.37 g/mol
LogP2.72
Rot. Bonds4

About 4-tert-butyl-1-(2-methoxyethylamino)cyclohexane-1-carbonitrile

4-tert-butyl-1-(2-methoxyethylamino)cyclohexane-1-carbonitrile (PubChem CID 55084824) has the molecular formula C14H26N2O and a molecular weight of 238.37 g/mol. Its IUPAC name is 4-tert-butyl-1-(2-methoxyethylamino)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-tert-butyl-1-(2-methoxyethylamino)cyclohexane-1-carbonitrile
PubChem CID55084824
Molecular FormulaC14H26N2O
Molecular Weight238.37 g/mol
Exact Mass238.20
IUPAC Name4-tert-butyl-1-(2-methoxyethylamino)cyclohexane-1-carbonitrile
SMILESCOCCNC1(C#N)CCC(C(C)(C)C)CC1
InChIInChI=1S/C14H26N2O/c1-13(2,3)12-5-7-14(11-15,8-6-12)16-9-10-17-4/h12,16H,5-10H2,1-4H3
InChIKeyMUIDHGKWZWFVSU-UHFFFAOYSA-N
XLogP2.72
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 52.72
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 4-tert-butyl-1-(2-methoxyethylamino)cyclohexane-1-carbonitrile?
The IUPAC name of 4-tert-butyl-1-(2-methoxyethylamino)cyclohexane-1-carbonitrile (CID 55084824) is 4-tert-butyl-1-(2-methoxyethylamino)cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-tert-butyl-1-(2-methoxyethylamino)cyclohexane-1-carbonitrile?
The canonical SMILES for 4-tert-butyl-1-(2-methoxyethylamino)cyclohexane-1-carbonitrile is COCCNC1(C#N)CCC(C(C)(C)C)CC1.
What is the InChIKey of 4-tert-butyl-1-(2-methoxyethylamino)cyclohexane-1-carbonitrile?
The InChIKey is MUIDHGKWZWFVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O/c1-13(2,3)12-5-7-14(11-15,8-6-12)16-9-10-17-4/h12,16H,5-10H2,1-4H3.
What are the key properties of 4-tert-butyl-1-(2-methoxyethylamino)cyclohexane-1-carbonitrile?
4-tert-butyl-1-(2-methoxyethylamino)cyclohexane-1-carbonitrile has a molecular weight of 238.37 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-(2-methoxyethylamino)cyclohexane-1-carbonitrile is sourced from PubChem (CID 55084824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).