2-methyl-1-(3-methylhexa-2,5-dienylideneamino)propan-1-ol

C11H19NO — CID 123359813

IUPAC2-methyl-1-(3-methylhexa-2,5-dienylideneamino)propan-1-ol
SMILESC=CCC(C)=CC=NC(O)C(C)C
InChIInChI=1S/C11H19NO/c1-5-6-10(4)7-8-12-11(13)9(2)3/h5,7-9,11,13H,1,6H2,2-4H3
InChIKeyQKIDWPKLJXOXSQ-UHFFFAOYSA-N
MW181.28 g/mol
LogP2.55
Rot. Bonds5

About 2-methyl-1-(3-methylhexa-2,5-dienylideneamino)propan-1-ol

2-methyl-1-(3-methylhexa-2,5-dienylideneamino)propan-1-ol (PubChem CID 123359813) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 2-methyl-1-(3-methylhexa-2,5-dienylideneamino)propan-1-ol.

Molecular Properties

Compound Name2-methyl-1-(3-methylhexa-2,5-dienylideneamino)propan-1-ol
PubChem CID123359813
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name2-methyl-1-(3-methylhexa-2,5-dienylideneamino)propan-1-ol
SMILESC=CCC(C)=CC=NC(O)C(C)C
InChIInChI=1S/C11H19NO/c1-5-6-10(4)7-8-12-11(13)9(2)3/h5,7-9,11,13H,1,6H2,2-4H3
InChIKeyQKIDWPKLJXOXSQ-UHFFFAOYSA-N
XLogP2.55
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-methylhexa-2,5-dienylideneamino)propan-1-ol?
The IUPAC name of 2-methyl-1-(3-methylhexa-2,5-dienylideneamino)propan-1-ol (CID 123359813) is 2-methyl-1-(3-methylhexa-2,5-dienylideneamino)propan-1-ol.
What is the SMILES notation for 2-methyl-1-(3-methylhexa-2,5-dienylideneamino)propan-1-ol?
The canonical SMILES for 2-methyl-1-(3-methylhexa-2,5-dienylideneamino)propan-1-ol is C=CCC(C)=CC=NC(O)C(C)C.
What is the InChIKey of 2-methyl-1-(3-methylhexa-2,5-dienylideneamino)propan-1-ol?
The InChIKey is QKIDWPKLJXOXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO/c1-5-6-10(4)7-8-12-11(13)9(2)3/h5,7-9,11,13H,1,6H2,2-4H3.
What are the key properties of 2-methyl-1-(3-methylhexa-2,5-dienylideneamino)propan-1-ol?
2-methyl-1-(3-methylhexa-2,5-dienylideneamino)propan-1-ol has a molecular weight of 181.28 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-methylhexa-2,5-dienylideneamino)propan-1-ol is sourced from PubChem (CID 123359813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).