5-(3-tert-butyl-5,5-dimethylhex-1-en-2-yl)oxy-N-prop-1-en-2-ylpent-1-en-2-amine

C20H37NO — CID 155215271

IUPAC5-(3-tert-butyl-5,5-dimethylhex-1-en-2-yl)oxy-N-prop-1-en-2-ylpent-1-en-2-amine
SMILESC=C(C)NC(=C)CCCOC(=C)C(CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C20H37NO/c1-15(2)21-16(3)12-11-13-22-17(4)18(20(8,9)10)14-19(5,6)7/h18,21H,1,3-4,11-14H2,2,5-10H3
InChIKeyKBUMNRXIOAFWBJ-UHFFFAOYSA-N
MW307.52 g/mol
LogP6.03
Rot. Bonds9

About 5-(3-tert-butyl-5,5-dimethylhex-1-en-2-yl)oxy-N-prop-1-en-2-ylpent-1-en-2-amine

5-(3-tert-butyl-5,5-dimethylhex-1-en-2-yl)oxy-N-prop-1-en-2-ylpent-1-en-2-amine (PubChem CID 155215271) has the molecular formula C20H37NO and a molecular weight of 307.52 g/mol. Its IUPAC name is 5-(3-tert-butyl-5,5-dimethylhex-1-en-2-yl)oxy-N-prop-1-en-2-ylpent-1-en-2-amine.

Molecular Properties

Compound Name5-(3-tert-butyl-5,5-dimethylhex-1-en-2-yl)oxy-N-prop-1-en-2-ylpent-1-en-2-amine
PubChem CID155215271
Molecular FormulaC20H37NO
Molecular Weight307.52 g/mol
Exact Mass307.29
IUPAC Name5-(3-tert-butyl-5,5-dimethylhex-1-en-2-yl)oxy-N-prop-1-en-2-ylpent-1-en-2-amine
SMILESC=C(C)NC(=C)CCCOC(=C)C(CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C20H37NO/c1-15(2)21-16(3)12-11-13-22-17(4)18(20(8,9)10)14-19(5,6)7/h18,21H,1,3-4,11-14H2,2,5-10H3
InChIKeyKBUMNRXIOAFWBJ-UHFFFAOYSA-N
XLogP6.03
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.52
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-tert-butyl-5,5-dimethylhex-1-en-2-yl)oxy-N-prop-1-en-2-ylpent-1-en-2-amine?
The IUPAC name of 5-(3-tert-butyl-5,5-dimethylhex-1-en-2-yl)oxy-N-prop-1-en-2-ylpent-1-en-2-amine (CID 155215271) is 5-(3-tert-butyl-5,5-dimethylhex-1-en-2-yl)oxy-N-prop-1-en-2-ylpent-1-en-2-amine.
What is the SMILES notation for 5-(3-tert-butyl-5,5-dimethylhex-1-en-2-yl)oxy-N-prop-1-en-2-ylpent-1-en-2-amine?
The canonical SMILES for 5-(3-tert-butyl-5,5-dimethylhex-1-en-2-yl)oxy-N-prop-1-en-2-ylpent-1-en-2-amine is C=C(C)NC(=C)CCCOC(=C)C(CC(C)(C)C)C(C)(C)C.
What is the InChIKey of 5-(3-tert-butyl-5,5-dimethylhex-1-en-2-yl)oxy-N-prop-1-en-2-ylpent-1-en-2-amine?
The InChIKey is KBUMNRXIOAFWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37NO/c1-15(2)21-16(3)12-11-13-22-17(4)18(20(8,9)10)14-19(5,6)7/h18,21H,1,3-4,11-14H2,2,5-10H3.
What are the key properties of 5-(3-tert-butyl-5,5-dimethylhex-1-en-2-yl)oxy-N-prop-1-en-2-ylpent-1-en-2-amine?
5-(3-tert-butyl-5,5-dimethylhex-1-en-2-yl)oxy-N-prop-1-en-2-ylpent-1-en-2-amine has a molecular weight of 307.52 g/mol, XLogP of 6.03, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-tert-butyl-5,5-dimethylhex-1-en-2-yl)oxy-N-prop-1-en-2-ylpent-1-en-2-amine is sourced from PubChem (CID 155215271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).