6,6-dimethyl-N-[3-(prop-2-enylideneamino)buta-1,3-dien-2-yl]heptan-2-amine

C16H28N2 — CID 89114404

IUPAC6,6-dimethyl-N-[3-(prop-2-enylideneamino)buta-1,3-dien-2-yl]heptan-2-amine
SMILESC=C/C=N/C(=C)C(=C)NC(C)CCCC(C)(C)C
InChIInChI=1S/C16H28N2/c1-8-12-17-14(3)15(4)18-13(2)10-9-11-16(5,6)7/h8,12-13,18H,1,3-4,9-11H2,2,5-7H3/b17-12+
InChIKeyKAOQWHPANWHMOA-SFQUDFHCSA-N
MW248.41 g/mol
LogP4.47
Rot. Bonds8

About 6,6-dimethyl-N-[3-(prop-2-enylideneamino)buta-1,3-dien-2-yl]heptan-2-amine

6,6-dimethyl-N-[3-(prop-2-enylideneamino)buta-1,3-dien-2-yl]heptan-2-amine (PubChem CID 89114404) has the molecular formula C16H28N2 and a molecular weight of 248.41 g/mol. Its IUPAC name is 6,6-dimethyl-N-[3-(prop-2-enylideneamino)buta-1,3-dien-2-yl]heptan-2-amine.

Molecular Properties

Compound Name6,6-dimethyl-N-[3-(prop-2-enylideneamino)buta-1,3-dien-2-yl]heptan-2-amine
PubChem CID89114404
Molecular FormulaC16H28N2
Molecular Weight248.41 g/mol
Exact Mass248.23
IUPAC Name6,6-dimethyl-N-[3-(prop-2-enylideneamino)buta-1,3-dien-2-yl]heptan-2-amine
SMILESC=C/C=N/C(=C)C(=C)NC(C)CCCC(C)(C)C
InChIInChI=1S/C16H28N2/c1-8-12-17-14(3)15(4)18-13(2)10-9-11-16(5,6)7/h8,12-13,18H,1,3-4,9-11H2,2,5-7H3/b17-12+
InChIKeyKAOQWHPANWHMOA-SFQUDFHCSA-N
XLogP4.47
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-N-[3-(prop-2-enylideneamino)buta-1,3-dien-2-yl]heptan-2-amine?
The IUPAC name of 6,6-dimethyl-N-[3-(prop-2-enylideneamino)buta-1,3-dien-2-yl]heptan-2-amine (CID 89114404) is 6,6-dimethyl-N-[3-(prop-2-enylideneamino)buta-1,3-dien-2-yl]heptan-2-amine.
What is the SMILES notation for 6,6-dimethyl-N-[3-(prop-2-enylideneamino)buta-1,3-dien-2-yl]heptan-2-amine?
The canonical SMILES for 6,6-dimethyl-N-[3-(prop-2-enylideneamino)buta-1,3-dien-2-yl]heptan-2-amine is C=C/C=N/C(=C)C(=C)NC(C)CCCC(C)(C)C.
What is the InChIKey of 6,6-dimethyl-N-[3-(prop-2-enylideneamino)buta-1,3-dien-2-yl]heptan-2-amine?
The InChIKey is KAOQWHPANWHMOA-SFQUDFHCSA-N. The full InChI is InChI=1S/C16H28N2/c1-8-12-17-14(3)15(4)18-13(2)10-9-11-16(5,6)7/h8,12-13,18H,1,3-4,9-11H2,2,5-7H3/b17-12+.
What are the key properties of 6,6-dimethyl-N-[3-(prop-2-enylideneamino)buta-1,3-dien-2-yl]heptan-2-amine?
6,6-dimethyl-N-[3-(prop-2-enylideneamino)buta-1,3-dien-2-yl]heptan-2-amine has a molecular weight of 248.41 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-N-[3-(prop-2-enylideneamino)buta-1,3-dien-2-yl]heptan-2-amine is sourced from PubChem (CID 89114404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).