3-tert-butyl-3,5,5-trimethyl-N-(5-methyl-4-methylidenehex-5-enyl)hex-1-en-2-amine

C21H39N — CID 126604912

IUPAC3-tert-butyl-3,5,5-trimethyl-N-(5-methyl-4-methylidenehex-5-enyl)hex-1-en-2-amine
SMILESC=C(C)C(=C)CCCNC(=C)C(C)(CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C21H39N/c1-16(2)17(3)13-12-14-22-18(4)21(11,20(8,9)10)15-19(5,6)7/h22H,1,3-4,12-15H2,2,5-11H3
InChIKeyAQGBZPGAWCAWIN-UHFFFAOYSA-N
MW305.55 g/mol
LogP6.49
Rot. Bonds8

About 3-tert-butyl-3,5,5-trimethyl-N-(5-methyl-4-methylidenehex-5-enyl)hex-1-en-2-amine

3-tert-butyl-3,5,5-trimethyl-N-(5-methyl-4-methylidenehex-5-enyl)hex-1-en-2-amine (PubChem CID 126604912) has the molecular formula C21H39N and a molecular weight of 305.55 g/mol. Its IUPAC name is 3-tert-butyl-3,5,5-trimethyl-N-(5-methyl-4-methylidenehex-5-enyl)hex-1-en-2-amine.

Molecular Properties

Compound Name3-tert-butyl-3,5,5-trimethyl-N-(5-methyl-4-methylidenehex-5-enyl)hex-1-en-2-amine
PubChem CID126604912
Molecular FormulaC21H39N
Molecular Weight305.55 g/mol
Exact Mass305.31
IUPAC Name3-tert-butyl-3,5,5-trimethyl-N-(5-methyl-4-methylidenehex-5-enyl)hex-1-en-2-amine
SMILESC=C(C)C(=C)CCCNC(=C)C(C)(CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C21H39N/c1-16(2)17(3)13-12-14-22-18(4)21(11,20(8,9)10)15-19(5,6)7/h22H,1,3-4,12-15H2,2,5-11H3
InChIKeyAQGBZPGAWCAWIN-UHFFFAOYSA-N
XLogP6.49
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.55
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-3,5,5-trimethyl-N-(5-methyl-4-methylidenehex-5-enyl)hex-1-en-2-amine?
The IUPAC name of 3-tert-butyl-3,5,5-trimethyl-N-(5-methyl-4-methylidenehex-5-enyl)hex-1-en-2-amine (CID 126604912) is 3-tert-butyl-3,5,5-trimethyl-N-(5-methyl-4-methylidenehex-5-enyl)hex-1-en-2-amine.
What is the SMILES notation for 3-tert-butyl-3,5,5-trimethyl-N-(5-methyl-4-methylidenehex-5-enyl)hex-1-en-2-amine?
The canonical SMILES for 3-tert-butyl-3,5,5-trimethyl-N-(5-methyl-4-methylidenehex-5-enyl)hex-1-en-2-amine is C=C(C)C(=C)CCCNC(=C)C(C)(CC(C)(C)C)C(C)(C)C.
What is the InChIKey of 3-tert-butyl-3,5,5-trimethyl-N-(5-methyl-4-methylidenehex-5-enyl)hex-1-en-2-amine?
The InChIKey is AQGBZPGAWCAWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N/c1-16(2)17(3)13-12-14-22-18(4)21(11,20(8,9)10)15-19(5,6)7/h22H,1,3-4,12-15H2,2,5-11H3.
What are the key properties of 3-tert-butyl-3,5,5-trimethyl-N-(5-methyl-4-methylidenehex-5-enyl)hex-1-en-2-amine?
3-tert-butyl-3,5,5-trimethyl-N-(5-methyl-4-methylidenehex-5-enyl)hex-1-en-2-amine has a molecular weight of 305.55 g/mol, XLogP of 6.49, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-3,5,5-trimethyl-N-(5-methyl-4-methylidenehex-5-enyl)hex-1-en-2-amine is sourced from PubChem (CID 126604912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).