4-tert-butyl-N-(2-methoxyethyl)cyclohex-3-en-1-amine

C13H25NO — CID 164769232

IUPAC4-tert-butyl-N-(2-methoxyethyl)cyclohex-3-en-1-amine
SMILESCOCCNC1CC=C(C(C)(C)C)CC1
InChIInChI=1S/C13H25NO/c1-13(2,3)11-5-7-12(8-6-11)14-9-10-15-4/h5,12,14H,6-10H2,1-4H3
InChIKeyGHLNMVDELZKSFO-UHFFFAOYSA-N
MW211.35 g/mol
LogP2.75
Rot. Bonds4

About 4-tert-butyl-N-(2-methoxyethyl)cyclohex-3-en-1-amine

4-tert-butyl-N-(2-methoxyethyl)cyclohex-3-en-1-amine (PubChem CID 164769232) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is 4-tert-butyl-N-(2-methoxyethyl)cyclohex-3-en-1-amine.

Molecular Properties

Compound Name4-tert-butyl-N-(2-methoxyethyl)cyclohex-3-en-1-amine
PubChem CID164769232
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC Name4-tert-butyl-N-(2-methoxyethyl)cyclohex-3-en-1-amine
SMILESCOCCNC1CC=C(C(C)(C)C)CC1
InChIInChI=1S/C13H25NO/c1-13(2,3)11-5-7-12(8-6-11)14-9-10-15-4/h5,12,14H,6-10H2,1-4H3
InChIKeyGHLNMVDELZKSFO-UHFFFAOYSA-N
XLogP2.75
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(2-methoxyethyl)cyclohex-3-en-1-amine?
The IUPAC name of 4-tert-butyl-N-(2-methoxyethyl)cyclohex-3-en-1-amine (CID 164769232) is 4-tert-butyl-N-(2-methoxyethyl)cyclohex-3-en-1-amine.
What is the SMILES notation for 4-tert-butyl-N-(2-methoxyethyl)cyclohex-3-en-1-amine?
The canonical SMILES for 4-tert-butyl-N-(2-methoxyethyl)cyclohex-3-en-1-amine is COCCNC1CC=C(C(C)(C)C)CC1.
What is the InChIKey of 4-tert-butyl-N-(2-methoxyethyl)cyclohex-3-en-1-amine?
The InChIKey is GHLNMVDELZKSFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO/c1-13(2,3)11-5-7-12(8-6-11)14-9-10-15-4/h5,12,14H,6-10H2,1-4H3.
What are the key properties of 4-tert-butyl-N-(2-methoxyethyl)cyclohex-3-en-1-amine?
4-tert-butyl-N-(2-methoxyethyl)cyclohex-3-en-1-amine has a molecular weight of 211.35 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(2-methoxyethyl)cyclohex-3-en-1-amine is sourced from PubChem (CID 164769232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).