3-[[3,4-di(ethylidene)cyclohexa-1,5-dien-1-yl]amino]propan-1-ol

C13H19NO — CID 123686765

IUPAC3-[[3,4-di(ethylidene)cyclohexa-1,5-dien-1-yl]amino]propan-1-ol
SMILESCC=c1ccc(NCCCO)cc1=CC
InChIInChI=1S/C13H19NO/c1-3-11-6-7-13(10-12(11)4-2)14-8-5-9-15/h3-4,6-7,10,14-15H,5,8-9H2,1-2H3
InChIKeyIPTNSNJORVHGMJ-UHFFFAOYSA-N
MW205.30 g/mol
LogP1.08
Rot. Bonds4

About 3-[[3,4-di(ethylidene)cyclohexa-1,5-dien-1-yl]amino]propan-1-ol

3-[[3,4-di(ethylidene)cyclohexa-1,5-dien-1-yl]amino]propan-1-ol (PubChem CID 123686765) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is 3-[[3,4-di(ethylidene)cyclohexa-1,5-dien-1-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[3,4-di(ethylidene)cyclohexa-1,5-dien-1-yl]amino]propan-1-ol
PubChem CID123686765
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name3-[[3,4-di(ethylidene)cyclohexa-1,5-dien-1-yl]amino]propan-1-ol
SMILESCC=c1ccc(NCCCO)cc1=CC
InChIInChI=1S/C13H19NO/c1-3-11-6-7-13(10-12(11)4-2)14-8-5-9-15/h3-4,6-7,10,14-15H,5,8-9H2,1-2H3
InChIKeyIPTNSNJORVHGMJ-UHFFFAOYSA-N
XLogP1.08
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[3,4-di(ethylidene)cyclohexa-1,5-dien-1-yl]amino]propan-1-ol?
The IUPAC name of 3-[[3,4-di(ethylidene)cyclohexa-1,5-dien-1-yl]amino]propan-1-ol (CID 123686765) is 3-[[3,4-di(ethylidene)cyclohexa-1,5-dien-1-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[[3,4-di(ethylidene)cyclohexa-1,5-dien-1-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[3,4-di(ethylidene)cyclohexa-1,5-dien-1-yl]amino]propan-1-ol is CC=c1ccc(NCCCO)cc1=CC.
What is the InChIKey of 3-[[3,4-di(ethylidene)cyclohexa-1,5-dien-1-yl]amino]propan-1-ol?
The InChIKey is IPTNSNJORVHGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO/c1-3-11-6-7-13(10-12(11)4-2)14-8-5-9-15/h3-4,6-7,10,14-15H,5,8-9H2,1-2H3.
What are the key properties of 3-[[3,4-di(ethylidene)cyclohexa-1,5-dien-1-yl]amino]propan-1-ol?
3-[[3,4-di(ethylidene)cyclohexa-1,5-dien-1-yl]amino]propan-1-ol has a molecular weight of 205.30 g/mol, XLogP of 1.08, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,4-di(ethylidene)cyclohexa-1,5-dien-1-yl]amino]propan-1-ol is sourced from PubChem (CID 123686765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).