N-butyl-8-tert-butyl-5-methylundeca-7,10-dien-1-amine

C20H39N — CID 91161176

IUPACN-butyl-8-tert-butyl-5-methylundeca-7,10-dien-1-amine
SMILESC=CCC(=CCC(C)CCCCNCCCC)C(C)(C)C
InChIInChI=1S/C20H39N/c1-7-9-16-21-17-11-10-13-18(3)14-15-19(12-8-2)20(4,5)6/h8,15,18,21H,2,7,9-14,16-17H2,1,3-6H3
InChIKeyVFXOUAGIZLQXLD-UHFFFAOYSA-N
MW293.54 g/mol
LogP6.12
Rot. Bonds12

About N-butyl-8-tert-butyl-5-methylundeca-7,10-dien-1-amine

N-butyl-8-tert-butyl-5-methylundeca-7,10-dien-1-amine (PubChem CID 91161176) has the molecular formula C20H39N and a molecular weight of 293.54 g/mol. Its IUPAC name is N-butyl-8-tert-butyl-5-methylundeca-7,10-dien-1-amine.

Molecular Properties

Compound NameN-butyl-8-tert-butyl-5-methylundeca-7,10-dien-1-amine
PubChem CID91161176
Molecular FormulaC20H39N
Molecular Weight293.54 g/mol
Exact Mass293.31
IUPAC NameN-butyl-8-tert-butyl-5-methylundeca-7,10-dien-1-amine
SMILESC=CCC(=CCC(C)CCCCNCCCC)C(C)(C)C
InChIInChI=1S/C20H39N/c1-7-9-16-21-17-11-10-13-18(3)14-15-19(12-8-2)20(4,5)6/h8,15,18,21H,2,7,9-14,16-17H2,1,3-6H3
InChIKeyVFXOUAGIZLQXLD-UHFFFAOYSA-N
XLogP6.12
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.54
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 N-butyl-8-tert-butyl-5-methylundeca-7,10-dien-1-amine?
The IUPAC name of N-butyl-8-tert-butyl-5-methylundeca-7,10-dien-1-amine (CID 91161176) is N-butyl-8-tert-butyl-5-methylundeca-7,10-dien-1-amine.
What is the SMILES notation for N-butyl-8-tert-butyl-5-methylundeca-7,10-dien-1-amine?
The canonical SMILES for N-butyl-8-tert-butyl-5-methylundeca-7,10-dien-1-amine is C=CCC(=CCC(C)CCCCNCCCC)C(C)(C)C.
What is the InChIKey of N-butyl-8-tert-butyl-5-methylundeca-7,10-dien-1-amine?
The InChIKey is VFXOUAGIZLQXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N/c1-7-9-16-21-17-11-10-13-18(3)14-15-19(12-8-2)20(4,5)6/h8,15,18,21H,2,7,9-14,16-17H2,1,3-6H3.
What are the key properties of N-butyl-8-tert-butyl-5-methylundeca-7,10-dien-1-amine?
N-butyl-8-tert-butyl-5-methylundeca-7,10-dien-1-amine has a molecular weight of 293.54 g/mol, XLogP of 6.12, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-8-tert-butyl-5-methylundeca-7,10-dien-1-amine is sourced from PubChem (CID 91161176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).