4-decoxy-1-methylcyclohexa-2,4-dien-1-amine

C17H31NO — CID 177145671

IUPAC4-decoxy-1-methylcyclohexa-2,4-dien-1-amine
SMILESCCCCCCCCCCOC1=CCC(C)(N)C=C1
InChIInChI=1S/C17H31NO/c1-3-4-5-6-7-8-9-10-15-19-16-11-13-17(2,18)14-12-16/h11-13H,3-10,14-15,18H2,1-2H3
InChIKeyTYJFPWZKXFVXTJ-UHFFFAOYSA-N
MW265.44 g/mol
LogP4.70
Rot. Bonds10

About 4-decoxy-1-methylcyclohexa-2,4-dien-1-amine

4-decoxy-1-methylcyclohexa-2,4-dien-1-amine (PubChem CID 177145671) has the molecular formula C17H31NO and a molecular weight of 265.44 g/mol. Its IUPAC name is 4-decoxy-1-methylcyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name4-decoxy-1-methylcyclohexa-2,4-dien-1-amine
PubChem CID177145671
Molecular FormulaC17H31NO
Molecular Weight265.44 g/mol
Exact Mass265.24
IUPAC Name4-decoxy-1-methylcyclohexa-2,4-dien-1-amine
SMILESCCCCCCCCCCOC1=CCC(C)(N)C=C1
InChIInChI=1S/C17H31NO/c1-3-4-5-6-7-8-9-10-15-19-16-11-13-17(2,18)14-12-16/h11-13H,3-10,14-15,18H2,1-2H3
InChIKeyTYJFPWZKXFVXTJ-UHFFFAOYSA-N
XLogP4.70
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.44
LogP ≤ 54.70
H-Bond Donors ≤ 51
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 4-decoxy-1-methylcyclohexa-2,4-dien-1-amine?
The IUPAC name of 4-decoxy-1-methylcyclohexa-2,4-dien-1-amine (CID 177145671) is 4-decoxy-1-methylcyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 4-decoxy-1-methylcyclohexa-2,4-dien-1-amine?
The canonical SMILES for 4-decoxy-1-methylcyclohexa-2,4-dien-1-amine is CCCCCCCCCCOC1=CCC(C)(N)C=C1.
What is the InChIKey of 4-decoxy-1-methylcyclohexa-2,4-dien-1-amine?
The InChIKey is TYJFPWZKXFVXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO/c1-3-4-5-6-7-8-9-10-15-19-16-11-13-17(2,18)14-12-16/h11-13H,3-10,14-15,18H2,1-2H3.
What are the key properties of 4-decoxy-1-methylcyclohexa-2,4-dien-1-amine?
4-decoxy-1-methylcyclohexa-2,4-dien-1-amine has a molecular weight of 265.44 g/mol, XLogP of 4.70, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-decoxy-1-methylcyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 177145671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).