6-benzylidene-N-butoxy-N-octylcyclohexa-1,3-dien-1-amine

C25H37NO — CID 54156813

IUPAC6-benzylidene-N-butoxy-N-octylcyclohexa-1,3-dien-1-amine
SMILESCCCCCCCCN(OCCCC)C1=CC=CCC1=Cc1ccccc1
InChIInChI=1S/C25H37NO/c1-3-5-7-8-9-15-20-26(27-21-6-4-2)25-19-14-13-18-24(25)22-23-16-11-10-12-17-23/h10-14,16-17,19,22H,3-9,15,18,20-21H2,1-2H3
InChIKeyOLQVLPDLJMBXEK-UHFFFAOYSA-N
MW367.58 g/mol
LogP7.31
Rot. Bonds13

About 6-benzylidene-N-butoxy-N-octylcyclohexa-1,3-dien-1-amine

6-benzylidene-N-butoxy-N-octylcyclohexa-1,3-dien-1-amine (PubChem CID 54156813) has the molecular formula C25H37NO and a molecular weight of 367.58 g/mol. Its IUPAC name is 6-benzylidene-N-butoxy-N-octylcyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound Name6-benzylidene-N-butoxy-N-octylcyclohexa-1,3-dien-1-amine
PubChem CID54156813
Molecular FormulaC25H37NO
Molecular Weight367.58 g/mol
Exact Mass367.29
IUPAC Name6-benzylidene-N-butoxy-N-octylcyclohexa-1,3-dien-1-amine
SMILESCCCCCCCCN(OCCCC)C1=CC=CCC1=Cc1ccccc1
InChIInChI=1S/C25H37NO/c1-3-5-7-8-9-15-20-26(27-21-6-4-2)25-19-14-13-18-24(25)22-23-16-11-10-12-17-23/h10-14,16-17,19,22H,3-9,15,18,20-21H2,1-2H3
InChIKeyOLQVLPDLJMBXEK-UHFFFAOYSA-N
XLogP7.31
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.58
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-benzylidene-N-butoxy-N-octylcyclohexa-1,3-dien-1-amine?
The IUPAC name of 6-benzylidene-N-butoxy-N-octylcyclohexa-1,3-dien-1-amine (CID 54156813) is 6-benzylidene-N-butoxy-N-octylcyclohexa-1,3-dien-1-amine.
What is the SMILES notation for 6-benzylidene-N-butoxy-N-octylcyclohexa-1,3-dien-1-amine?
The canonical SMILES for 6-benzylidene-N-butoxy-N-octylcyclohexa-1,3-dien-1-amine is CCCCCCCCN(OCCCC)C1=CC=CCC1=Cc1ccccc1.
What is the InChIKey of 6-benzylidene-N-butoxy-N-octylcyclohexa-1,3-dien-1-amine?
The InChIKey is OLQVLPDLJMBXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37NO/c1-3-5-7-8-9-15-20-26(27-21-6-4-2)25-19-14-13-18-24(25)22-23-16-11-10-12-17-23/h10-14,16-17,19,22H,3-9,15,18,20-21H2,1-2H3.
What are the key properties of 6-benzylidene-N-butoxy-N-octylcyclohexa-1,3-dien-1-amine?
6-benzylidene-N-butoxy-N-octylcyclohexa-1,3-dien-1-amine has a molecular weight of 367.58 g/mol, XLogP of 7.31, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzylidene-N-butoxy-N-octylcyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 54156813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).