3-[(Z)-5-[(Z)-2-aminoethenyl]-8,8-dimethylnon-4-en-3-yl]oxy-N-tert-butylcyclobutan-1-amine

C21H40N2O — CID 134492751

IUPAC3-[(Z)-5-[(Z)-2-aminoethenyl]-8,8-dimethylnon-4-en-3-yl]oxy-N-tert-butylcyclobutan-1-amine
SMILESCCC(/C=C(\C=C/N)CCC(C)(C)C)OC1CC(NC(C)(C)C)C1
InChIInChI=1S/C21H40N2O/c1-8-18(13-16(10-12-22)9-11-20(2,3)4)24-19-14-17(15-19)23-21(5,6)7/h10,12-13,17-19,23H,8-9,11,14-15,22H2,1-7H3/b12-10-,16-13-
InChIKeyIGTNVPQADVQSLZ-FBSXDCMYSA-N
MW336.56 g/mol
LogP4.93
Rot. Bonds8

About 3-[(Z)-5-[(Z)-2-aminoethenyl]-8,8-dimethylnon-4-en-3-yl]oxy-N-tert-butylcyclobutan-1-amine

3-[(Z)-5-[(Z)-2-aminoethenyl]-8,8-dimethylnon-4-en-3-yl]oxy-N-tert-butylcyclobutan-1-amine (PubChem CID 134492751) has the molecular formula C21H40N2O and a molecular weight of 336.56 g/mol. Its IUPAC name is 3-[(Z)-5-[(Z)-2-aminoethenyl]-8,8-dimethylnon-4-en-3-yl]oxy-N-tert-butylcyclobutan-1-amine.

Molecular Properties

Compound Name3-[(Z)-5-[(Z)-2-aminoethenyl]-8,8-dimethylnon-4-en-3-yl]oxy-N-tert-butylcyclobutan-1-amine
PubChem CID134492751
Molecular FormulaC21H40N2O
Molecular Weight336.56 g/mol
Exact Mass336.31
IUPAC Name3-[(Z)-5-[(Z)-2-aminoethenyl]-8,8-dimethylnon-4-en-3-yl]oxy-N-tert-butylcyclobutan-1-amine
SMILESCCC(/C=C(\C=C/N)CCC(C)(C)C)OC1CC(NC(C)(C)C)C1
InChIInChI=1S/C21H40N2O/c1-8-18(13-16(10-12-22)9-11-20(2,3)4)24-19-14-17(15-19)23-21(5,6)7/h10,12-13,17-19,23H,8-9,11,14-15,22H2,1-7H3/b12-10-,16-13-
InChIKeyIGTNVPQADVQSLZ-FBSXDCMYSA-N
XLogP4.93
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.56
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-5-[(Z)-2-aminoethenyl]-8,8-dimethylnon-4-en-3-yl]oxy-N-tert-butylcyclobutan-1-amine?
The IUPAC name of 3-[(Z)-5-[(Z)-2-aminoethenyl]-8,8-dimethylnon-4-en-3-yl]oxy-N-tert-butylcyclobutan-1-amine (CID 134492751) is 3-[(Z)-5-[(Z)-2-aminoethenyl]-8,8-dimethylnon-4-en-3-yl]oxy-N-tert-butylcyclobutan-1-amine.
What is the SMILES notation for 3-[(Z)-5-[(Z)-2-aminoethenyl]-8,8-dimethylnon-4-en-3-yl]oxy-N-tert-butylcyclobutan-1-amine?
The canonical SMILES for 3-[(Z)-5-[(Z)-2-aminoethenyl]-8,8-dimethylnon-4-en-3-yl]oxy-N-tert-butylcyclobutan-1-amine is CCC(/C=C(\C=C/N)CCC(C)(C)C)OC1CC(NC(C)(C)C)C1.
What is the InChIKey of 3-[(Z)-5-[(Z)-2-aminoethenyl]-8,8-dimethylnon-4-en-3-yl]oxy-N-tert-butylcyclobutan-1-amine?
The InChIKey is IGTNVPQADVQSLZ-FBSXDCMYSA-N. The full InChI is InChI=1S/C21H40N2O/c1-8-18(13-16(10-12-22)9-11-20(2,3)4)24-19-14-17(15-19)23-21(5,6)7/h10,12-13,17-19,23H,8-9,11,14-15,22H2,1-7H3/b12-10-,16-13-.
What are the key properties of 3-[(Z)-5-[(Z)-2-aminoethenyl]-8,8-dimethylnon-4-en-3-yl]oxy-N-tert-butylcyclobutan-1-amine?
3-[(Z)-5-[(Z)-2-aminoethenyl]-8,8-dimethylnon-4-en-3-yl]oxy-N-tert-butylcyclobutan-1-amine has a molecular weight of 336.56 g/mol, XLogP of 4.93, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-5-[(Z)-2-aminoethenyl]-8,8-dimethylnon-4-en-3-yl]oxy-N-tert-butylcyclobutan-1-amine is sourced from PubChem (CID 134492751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).