N-ethyl-8-methyl-7-(2-methylbutyl)-6-methylidenedodeca-8,10-dien-1-amine

C21H39N — CID 123226575

IUPACN-ethyl-8-methyl-7-(2-methylbutyl)-6-methylidenedodeca-8,10-dien-1-amine
SMILESC=C(CCCCCNCC)C(CC(C)CC)C(C)=CC=CC
InChIInChI=1S/C21H39N/c1-7-10-14-19(5)21(17-18(4)8-2)20(6)15-12-11-13-16-22-9-3/h7,10,14,18,21-22H,6,8-9,11-13,15-17H2,1-5H3
InChIKeyCOTAJQCZDPXQCQ-UHFFFAOYSA-N
MW305.55 g/mol
LogP6.29
Rot. Bonds13

About N-ethyl-8-methyl-7-(2-methylbutyl)-6-methylidenedodeca-8,10-dien-1-amine

N-ethyl-8-methyl-7-(2-methylbutyl)-6-methylidenedodeca-8,10-dien-1-amine (PubChem CID 123226575) has the molecular formula C21H39N and a molecular weight of 305.55 g/mol. Its IUPAC name is N-ethyl-8-methyl-7-(2-methylbutyl)-6-methylidenedodeca-8,10-dien-1-amine.

Molecular Properties

Compound NameN-ethyl-8-methyl-7-(2-methylbutyl)-6-methylidenedodeca-8,10-dien-1-amine
PubChem CID123226575
Molecular FormulaC21H39N
Molecular Weight305.55 g/mol
Exact Mass305.31
IUPAC NameN-ethyl-8-methyl-7-(2-methylbutyl)-6-methylidenedodeca-8,10-dien-1-amine
SMILESC=C(CCCCCNCC)C(CC(C)CC)C(C)=CC=CC
InChIInChI=1S/C21H39N/c1-7-10-14-19(5)21(17-18(4)8-2)20(6)15-12-11-13-16-22-9-3/h7,10,14,18,21-22H,6,8-9,11-13,15-17H2,1-5H3
InChIKeyCOTAJQCZDPXQCQ-UHFFFAOYSA-N
XLogP6.29
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.55
LogP ≤ 56.29
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-8-methyl-7-(2-methylbutyl)-6-methylidenedodeca-8,10-dien-1-amine?
The IUPAC name of N-ethyl-8-methyl-7-(2-methylbutyl)-6-methylidenedodeca-8,10-dien-1-amine (CID 123226575) is N-ethyl-8-methyl-7-(2-methylbutyl)-6-methylidenedodeca-8,10-dien-1-amine.
What is the SMILES notation for N-ethyl-8-methyl-7-(2-methylbutyl)-6-methylidenedodeca-8,10-dien-1-amine?
The canonical SMILES for N-ethyl-8-methyl-7-(2-methylbutyl)-6-methylidenedodeca-8,10-dien-1-amine is C=C(CCCCCNCC)C(CC(C)CC)C(C)=CC=CC.
What is the InChIKey of N-ethyl-8-methyl-7-(2-methylbutyl)-6-methylidenedodeca-8,10-dien-1-amine?
The InChIKey is COTAJQCZDPXQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N/c1-7-10-14-19(5)21(17-18(4)8-2)20(6)15-12-11-13-16-22-9-3/h7,10,14,18,21-22H,6,8-9,11-13,15-17H2,1-5H3.
What are the key properties of N-ethyl-8-methyl-7-(2-methylbutyl)-6-methylidenedodeca-8,10-dien-1-amine?
N-ethyl-8-methyl-7-(2-methylbutyl)-6-methylidenedodeca-8,10-dien-1-amine has a molecular weight of 305.55 g/mol, XLogP of 6.29, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-8-methyl-7-(2-methylbutyl)-6-methylidenedodeca-8,10-dien-1-amine is sourced from PubChem (CID 123226575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).