N-(3,7-dimethyloct-6-enyl)-4-methoxy-N-octylcyclohexa-1,5-dien-1-amine

C25H45NO — CID 138518681

IUPACN-(3,7-dimethyloct-6-enyl)-4-methoxy-N-octylcyclohexa-1,5-dien-1-amine
SMILESCCCCCCCCN(CCC(C)CCC=C(C)C)C1=CCC(OC)C=C1
InChIInChI=1S/C25H45NO/c1-6-7-8-9-10-11-20-26(24-15-17-25(27-5)18-16-24)21-19-23(4)14-12-13-22(2)3/h13,15-17,23,25H,6-12,14,18-21H2,1-5H3
InChIKeyRGMADAMEBZAGGS-UHFFFAOYSA-N
MW375.64 g/mol
LogP7.28
Rot. Bonds15

About N-(3,7-dimethyloct-6-enyl)-4-methoxy-N-octylcyclohexa-1,5-dien-1-amine

N-(3,7-dimethyloct-6-enyl)-4-methoxy-N-octylcyclohexa-1,5-dien-1-amine (PubChem CID 138518681) has the molecular formula C25H45NO and a molecular weight of 375.64 g/mol. Its IUPAC name is N-(3,7-dimethyloct-6-enyl)-4-methoxy-N-octylcyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound NameN-(3,7-dimethyloct-6-enyl)-4-methoxy-N-octylcyclohexa-1,5-dien-1-amine
PubChem CID138518681
Molecular FormulaC25H45NO
Molecular Weight375.64 g/mol
Exact Mass375.35
IUPAC NameN-(3,7-dimethyloct-6-enyl)-4-methoxy-N-octylcyclohexa-1,5-dien-1-amine
SMILESCCCCCCCCN(CCC(C)CCC=C(C)C)C1=CCC(OC)C=C1
InChIInChI=1S/C25H45NO/c1-6-7-8-9-10-11-20-26(24-15-17-25(27-5)18-16-24)21-19-23(4)14-12-13-22(2)3/h13,15-17,23,25H,6-12,14,18-21H2,1-5H3
InChIKeyRGMADAMEBZAGGS-UHFFFAOYSA-N
XLogP7.28
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.64
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3,7-dimethyloct-6-enyl)-4-methoxy-N-octylcyclohexa-1,5-dien-1-amine?
The IUPAC name of N-(3,7-dimethyloct-6-enyl)-4-methoxy-N-octylcyclohexa-1,5-dien-1-amine (CID 138518681) is N-(3,7-dimethyloct-6-enyl)-4-methoxy-N-octylcyclohexa-1,5-dien-1-amine.
What is the SMILES notation for N-(3,7-dimethyloct-6-enyl)-4-methoxy-N-octylcyclohexa-1,5-dien-1-amine?
The canonical SMILES for N-(3,7-dimethyloct-6-enyl)-4-methoxy-N-octylcyclohexa-1,5-dien-1-amine is CCCCCCCCN(CCC(C)CCC=C(C)C)C1=CCC(OC)C=C1.
What is the InChIKey of N-(3,7-dimethyloct-6-enyl)-4-methoxy-N-octylcyclohexa-1,5-dien-1-amine?
The InChIKey is RGMADAMEBZAGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45NO/c1-6-7-8-9-10-11-20-26(24-15-17-25(27-5)18-16-24)21-19-23(4)14-12-13-22(2)3/h13,15-17,23,25H,6-12,14,18-21H2,1-5H3.
What are the key properties of N-(3,7-dimethyloct-6-enyl)-4-methoxy-N-octylcyclohexa-1,5-dien-1-amine?
N-(3,7-dimethyloct-6-enyl)-4-methoxy-N-octylcyclohexa-1,5-dien-1-amine has a molecular weight of 375.64 g/mol, XLogP of 7.28, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,7-dimethyloct-6-enyl)-4-methoxy-N-octylcyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 138518681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).