3-ethyl-5,6-dimethyl-N-[(1E)-3-methylbuta-1,3-dienyl]-3-[2-(propan-2-ylideneamino)ethyl]hept-6-en-1-amine

C21H38N2 — CID 146207872

IUPAC3-ethyl-5,6-dimethyl-N-[(1E)-3-methylbuta-1,3-dienyl]-3-[2-(propan-2-ylideneamino)ethyl]hept-6-en-1-amine
SMILESC=C(C)/C=C/NCCC(CC)(CCN=C(C)C)CC(C)C(=C)C
InChIInChI=1S/C21H38N2/c1-9-21(12-15-23-19(6)7,16-20(8)18(4)5)11-14-22-13-10-17(2)3/h10,13,20,22H,2,4,9,11-12,14-16H2,1,3,5-8H3/b13-10+
InChIKeyFAIAFCWFXHPVIZ-JLHYYAGUSA-N
MW318.55 g/mol
LogP5.93
Rot. Bonds12

About 3-ethyl-5,6-dimethyl-N-[(1E)-3-methylbuta-1,3-dienyl]-3-[2-(propan-2-ylideneamino)ethyl]hept-6-en-1-amine

3-ethyl-5,6-dimethyl-N-[(1E)-3-methylbuta-1,3-dienyl]-3-[2-(propan-2-ylideneamino)ethyl]hept-6-en-1-amine (PubChem CID 146207872) has the molecular formula C21H38N2 and a molecular weight of 318.55 g/mol. Its IUPAC name is 3-ethyl-5,6-dimethyl-N-[(1E)-3-methylbuta-1,3-dienyl]-3-[2-(propan-2-ylideneamino)ethyl]hept-6-en-1-amine.

Molecular Properties

Compound Name3-ethyl-5,6-dimethyl-N-[(1E)-3-methylbuta-1,3-dienyl]-3-[2-(propan-2-ylideneamino)ethyl]hept-6-en-1-amine
PubChem CID146207872
Molecular FormulaC21H38N2
Molecular Weight318.55 g/mol
Exact Mass318.30
IUPAC Name3-ethyl-5,6-dimethyl-N-[(1E)-3-methylbuta-1,3-dienyl]-3-[2-(propan-2-ylideneamino)ethyl]hept-6-en-1-amine
SMILESC=C(C)/C=C/NCCC(CC)(CCN=C(C)C)CC(C)C(=C)C
InChIInChI=1S/C21H38N2/c1-9-21(12-15-23-19(6)7,16-20(8)18(4)5)11-14-22-13-10-17(2)3/h10,13,20,22H,2,4,9,11-12,14-16H2,1,3,5-8H3/b13-10+
InChIKeyFAIAFCWFXHPVIZ-JLHYYAGUSA-N
XLogP5.93
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.55
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 3-ethyl-5,6-dimethyl-N-[(1E)-3-methylbuta-1,3-dienyl]-3-[2-(propan-2-ylideneamino)ethyl]hept-6-en-1-amine?
The IUPAC name of 3-ethyl-5,6-dimethyl-N-[(1E)-3-methylbuta-1,3-dienyl]-3-[2-(propan-2-ylideneamino)ethyl]hept-6-en-1-amine (CID 146207872) is 3-ethyl-5,6-dimethyl-N-[(1E)-3-methylbuta-1,3-dienyl]-3-[2-(propan-2-ylideneamino)ethyl]hept-6-en-1-amine.
What is the SMILES notation for 3-ethyl-5,6-dimethyl-N-[(1E)-3-methylbuta-1,3-dienyl]-3-[2-(propan-2-ylideneamino)ethyl]hept-6-en-1-amine?
The canonical SMILES for 3-ethyl-5,6-dimethyl-N-[(1E)-3-methylbuta-1,3-dienyl]-3-[2-(propan-2-ylideneamino)ethyl]hept-6-en-1-amine is C=C(C)/C=C/NCCC(CC)(CCN=C(C)C)CC(C)C(=C)C.
What is the InChIKey of 3-ethyl-5,6-dimethyl-N-[(1E)-3-methylbuta-1,3-dienyl]-3-[2-(propan-2-ylideneamino)ethyl]hept-6-en-1-amine?
The InChIKey is FAIAFCWFXHPVIZ-JLHYYAGUSA-N. The full InChI is InChI=1S/C21H38N2/c1-9-21(12-15-23-19(6)7,16-20(8)18(4)5)11-14-22-13-10-17(2)3/h10,13,20,22H,2,4,9,11-12,14-16H2,1,3,5-8H3/b13-10+.
What are the key properties of 3-ethyl-5,6-dimethyl-N-[(1E)-3-methylbuta-1,3-dienyl]-3-[2-(propan-2-ylideneamino)ethyl]hept-6-en-1-amine?
3-ethyl-5,6-dimethyl-N-[(1E)-3-methylbuta-1,3-dienyl]-3-[2-(propan-2-ylideneamino)ethyl]hept-6-en-1-amine has a molecular weight of 318.55 g/mol, XLogP of 5.93, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5,6-dimethyl-N-[(1E)-3-methylbuta-1,3-dienyl]-3-[2-(propan-2-ylideneamino)ethyl]hept-6-en-1-amine is sourced from PubChem (CID 146207872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).