3-[[2-(4-chlorocyclohexa-2,4-dien-1-yl)-3-methylidenehepta-4,6-dienyl]amino]propan-1-ol

C17H24ClNO — CID 123422828

IUPAC3-[[2-(4-chlorocyclohexa-2,4-dien-1-yl)-3-methylidenehepta-4,6-dienyl]amino]propan-1-ol
SMILESC=CC=CC(=C)C(CNCCCO)C1C=CC(Cl)=CC1
InChIInChI=1S/C17H24ClNO/c1-3-4-6-14(2)17(13-19-11-5-12-20)15-7-9-16(18)10-8-15/h3-4,6-7,9-10,15,17,19-20H,1-2,5,8,11-13H2
InChIKeyNJYLTAHAZSPFFC-UHFFFAOYSA-N
MW293.84 g/mol
LogP3.57
Rot. Bonds9

About 3-[[2-(4-chlorocyclohexa-2,4-dien-1-yl)-3-methylidenehepta-4,6-dienyl]amino]propan-1-ol

3-[[2-(4-chlorocyclohexa-2,4-dien-1-yl)-3-methylidenehepta-4,6-dienyl]amino]propan-1-ol (PubChem CID 123422828) has the molecular formula C17H24ClNO and a molecular weight of 293.84 g/mol. Its IUPAC name is 3-[[2-(4-chlorocyclohexa-2,4-dien-1-yl)-3-methylidenehepta-4,6-dienyl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[2-(4-chlorocyclohexa-2,4-dien-1-yl)-3-methylidenehepta-4,6-dienyl]amino]propan-1-ol
PubChem CID123422828
Molecular FormulaC17H24ClNO
Molecular Weight293.84 g/mol
Exact Mass293.15
IUPAC Name3-[[2-(4-chlorocyclohexa-2,4-dien-1-yl)-3-methylidenehepta-4,6-dienyl]amino]propan-1-ol
SMILESC=CC=CC(=C)C(CNCCCO)C1C=CC(Cl)=CC1
InChIInChI=1S/C17H24ClNO/c1-3-4-6-14(2)17(13-19-11-5-12-20)15-7-9-16(18)10-8-15/h3-4,6-7,9-10,15,17,19-20H,1-2,5,8,11-13H2
InChIKeyNJYLTAHAZSPFFC-UHFFFAOYSA-N
XLogP3.57
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.84
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-chlorocyclohexa-2,4-dien-1-yl)-3-methylidenehepta-4,6-dienyl]amino]propan-1-ol?
The IUPAC name of 3-[[2-(4-chlorocyclohexa-2,4-dien-1-yl)-3-methylidenehepta-4,6-dienyl]amino]propan-1-ol (CID 123422828) is 3-[[2-(4-chlorocyclohexa-2,4-dien-1-yl)-3-methylidenehepta-4,6-dienyl]amino]propan-1-ol.
What is the SMILES notation for 3-[[2-(4-chlorocyclohexa-2,4-dien-1-yl)-3-methylidenehepta-4,6-dienyl]amino]propan-1-ol?
The canonical SMILES for 3-[[2-(4-chlorocyclohexa-2,4-dien-1-yl)-3-methylidenehepta-4,6-dienyl]amino]propan-1-ol is C=CC=CC(=C)C(CNCCCO)C1C=CC(Cl)=CC1.
What is the InChIKey of 3-[[2-(4-chlorocyclohexa-2,4-dien-1-yl)-3-methylidenehepta-4,6-dienyl]amino]propan-1-ol?
The InChIKey is NJYLTAHAZSPFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO/c1-3-4-6-14(2)17(13-19-11-5-12-20)15-7-9-16(18)10-8-15/h3-4,6-7,9-10,15,17,19-20H,1-2,5,8,11-13H2.
What are the key properties of 3-[[2-(4-chlorocyclohexa-2,4-dien-1-yl)-3-methylidenehepta-4,6-dienyl]amino]propan-1-ol?
3-[[2-(4-chlorocyclohexa-2,4-dien-1-yl)-3-methylidenehepta-4,6-dienyl]amino]propan-1-ol has a molecular weight of 293.84 g/mol, XLogP of 3.57, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-chlorocyclohexa-2,4-dien-1-yl)-3-methylidenehepta-4,6-dienyl]amino]propan-1-ol is sourced from PubChem (CID 123422828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).