3-[(Z,4Z)-7,7-dimethyl-4-[(methylideneamino)methylidene]oct-2-enoxy]-N-methylcyclobutan-1-amine

C17H30N2O — CID 166996464

IUPAC3-[(Z,4Z)-7,7-dimethyl-4-[(methylideneamino)methylidene]oct-2-enoxy]-N-methylcyclobutan-1-amine
SMILESC=N/C=C(\C=C/COC1CC(NC)C1)CCC(C)(C)C
InChIInChI=1S/C17H30N2O/c1-17(2,3)9-8-14(13-18-4)7-6-10-20-16-11-15(12-16)19-5/h6-7,13,15-16,19H,4,8-12H2,1-3,5H3/b7-6-,14-13+
InChIKeyMQJROIVOTLHVQM-HVADFRLWSA-N
MW278.44 g/mol
LogP3.72
Rot. Bonds8

About 3-[(Z,4Z)-7,7-dimethyl-4-[(methylideneamino)methylidene]oct-2-enoxy]-N-methylcyclobutan-1-amine

3-[(Z,4Z)-7,7-dimethyl-4-[(methylideneamino)methylidene]oct-2-enoxy]-N-methylcyclobutan-1-amine (PubChem CID 166996464) has the molecular formula C17H30N2O and a molecular weight of 278.44 g/mol. Its IUPAC name is 3-[(Z,4Z)-7,7-dimethyl-4-[(methylideneamino)methylidene]oct-2-enoxy]-N-methylcyclobutan-1-amine.

Molecular Properties

Compound Name3-[(Z,4Z)-7,7-dimethyl-4-[(methylideneamino)methylidene]oct-2-enoxy]-N-methylcyclobutan-1-amine
PubChem CID166996464
Molecular FormulaC17H30N2O
Molecular Weight278.44 g/mol
Exact Mass278.24
IUPAC Name3-[(Z,4Z)-7,7-dimethyl-4-[(methylideneamino)methylidene]oct-2-enoxy]-N-methylcyclobutan-1-amine
SMILESC=N/C=C(\C=C/COC1CC(NC)C1)CCC(C)(C)C
InChIInChI=1S/C17H30N2O/c1-17(2,3)9-8-14(13-18-4)7-6-10-20-16-11-15(12-16)19-5/h6-7,13,15-16,19H,4,8-12H2,1-3,5H3/b7-6-,14-13+
InChIKeyMQJROIVOTLHVQM-HVADFRLWSA-N
XLogP3.72
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z,4Z)-7,7-dimethyl-4-[(methylideneamino)methylidene]oct-2-enoxy]-N-methylcyclobutan-1-amine?
The IUPAC name of 3-[(Z,4Z)-7,7-dimethyl-4-[(methylideneamino)methylidene]oct-2-enoxy]-N-methylcyclobutan-1-amine (CID 166996464) is 3-[(Z,4Z)-7,7-dimethyl-4-[(methylideneamino)methylidene]oct-2-enoxy]-N-methylcyclobutan-1-amine.
What is the SMILES notation for 3-[(Z,4Z)-7,7-dimethyl-4-[(methylideneamino)methylidene]oct-2-enoxy]-N-methylcyclobutan-1-amine?
The canonical SMILES for 3-[(Z,4Z)-7,7-dimethyl-4-[(methylideneamino)methylidene]oct-2-enoxy]-N-methylcyclobutan-1-amine is C=N/C=C(\C=C/COC1CC(NC)C1)CCC(C)(C)C.
What is the InChIKey of 3-[(Z,4Z)-7,7-dimethyl-4-[(methylideneamino)methylidene]oct-2-enoxy]-N-methylcyclobutan-1-amine?
The InChIKey is MQJROIVOTLHVQM-HVADFRLWSA-N. The full InChI is InChI=1S/C17H30N2O/c1-17(2,3)9-8-14(13-18-4)7-6-10-20-16-11-15(12-16)19-5/h6-7,13,15-16,19H,4,8-12H2,1-3,5H3/b7-6-,14-13+.
What are the key properties of 3-[(Z,4Z)-7,7-dimethyl-4-[(methylideneamino)methylidene]oct-2-enoxy]-N-methylcyclobutan-1-amine?
3-[(Z,4Z)-7,7-dimethyl-4-[(methylideneamino)methylidene]oct-2-enoxy]-N-methylcyclobutan-1-amine has a molecular weight of 278.44 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z,4Z)-7,7-dimethyl-4-[(methylideneamino)methylidene]oct-2-enoxy]-N-methylcyclobutan-1-amine is sourced from PubChem (CID 166996464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).