1-cyclohexa-1,5-dien-1-yl-3-(methylideneamino)propan-1-ol

C10H15NO — CID 70256427

IUPAC1-cyclohexa-1,5-dien-1-yl-3-(methylideneamino)propan-1-ol
SMILESC=NCCC(O)C1=CCCC=C1
InChIInChI=1S/C10H15NO/c1-11-8-7-10(12)9-5-3-2-4-6-9/h3,5-6,10,12H,1-2,4,7-8H2
InChIKeyJJDMMYFLRCVUNS-UHFFFAOYSA-N
MW165.24 g/mol
LogP1.71
Rot. Bonds4

About 1-cyclohexa-1,5-dien-1-yl-3-(methylideneamino)propan-1-ol

1-cyclohexa-1,5-dien-1-yl-3-(methylideneamino)propan-1-ol (PubChem CID 70256427) has the molecular formula C10H15NO and a molecular weight of 165.24 g/mol. Its IUPAC name is 1-cyclohexa-1,5-dien-1-yl-3-(methylideneamino)propan-1-ol.

Molecular Properties

Compound Name1-cyclohexa-1,5-dien-1-yl-3-(methylideneamino)propan-1-ol
PubChem CID70256427
Molecular FormulaC10H15NO
Molecular Weight165.24 g/mol
Exact Mass165.12
IUPAC Name1-cyclohexa-1,5-dien-1-yl-3-(methylideneamino)propan-1-ol
SMILESC=NCCC(O)C1=CCCC=C1
InChIInChI=1S/C10H15NO/c1-11-8-7-10(12)9-5-3-2-4-6-9/h3,5-6,10,12H,1-2,4,7-8H2
InChIKeyJJDMMYFLRCVUNS-UHFFFAOYSA-N
XLogP1.71
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexa-1,5-dien-1-yl-3-(methylideneamino)propan-1-ol?
The IUPAC name of 1-cyclohexa-1,5-dien-1-yl-3-(methylideneamino)propan-1-ol (CID 70256427) is 1-cyclohexa-1,5-dien-1-yl-3-(methylideneamino)propan-1-ol.
What is the SMILES notation for 1-cyclohexa-1,5-dien-1-yl-3-(methylideneamino)propan-1-ol?
The canonical SMILES for 1-cyclohexa-1,5-dien-1-yl-3-(methylideneamino)propan-1-ol is C=NCCC(O)C1=CCCC=C1.
What is the InChIKey of 1-cyclohexa-1,5-dien-1-yl-3-(methylideneamino)propan-1-ol?
The InChIKey is JJDMMYFLRCVUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO/c1-11-8-7-10(12)9-5-3-2-4-6-9/h3,5-6,10,12H,1-2,4,7-8H2.
What are the key properties of 1-cyclohexa-1,5-dien-1-yl-3-(methylideneamino)propan-1-ol?
1-cyclohexa-1,5-dien-1-yl-3-(methylideneamino)propan-1-ol has a molecular weight of 165.24 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexa-1,5-dien-1-yl-3-(methylideneamino)propan-1-ol is sourced from PubChem (CID 70256427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).