4-hexadecoxy-5-methylcyclohexa-1,3-dien-1-amine

C23H43NO — CID 90916557

IUPAC4-hexadecoxy-5-methylcyclohexa-1,3-dien-1-amine
SMILESCCCCCCCCCCCCCCCCOC1=CC=C(N)CC1C
InChIInChI=1S/C23H43NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-25-23-18-17-22(24)20-21(23)2/h17-18,21H,3-16,19-20,24H2,1-2H3
InChIKeyHGSJVIBNUMSCRF-UHFFFAOYSA-N
MW349.60 g/mol
LogP7.25
Rot. Bonds16

About 4-hexadecoxy-5-methylcyclohexa-1,3-dien-1-amine

4-hexadecoxy-5-methylcyclohexa-1,3-dien-1-amine (PubChem CID 90916557) has the molecular formula C23H43NO and a molecular weight of 349.60 g/mol. Its IUPAC name is 4-hexadecoxy-5-methylcyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound Name4-hexadecoxy-5-methylcyclohexa-1,3-dien-1-amine
PubChem CID90916557
Molecular FormulaC23H43NO
Molecular Weight349.60 g/mol
Exact Mass349.33
IUPAC Name4-hexadecoxy-5-methylcyclohexa-1,3-dien-1-amine
SMILESCCCCCCCCCCCCCCCCOC1=CC=C(N)CC1C
InChIInChI=1S/C23H43NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-25-23-18-17-22(24)20-21(23)2/h17-18,21H,3-16,19-20,24H2,1-2H3
InChIKeyHGSJVIBNUMSCRF-UHFFFAOYSA-N
XLogP7.25
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.60
LogP ≤ 57.25
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-hexadecoxy-5-methylcyclohexa-1,3-dien-1-amine?
The IUPAC name of 4-hexadecoxy-5-methylcyclohexa-1,3-dien-1-amine (CID 90916557) is 4-hexadecoxy-5-methylcyclohexa-1,3-dien-1-amine.
What is the SMILES notation for 4-hexadecoxy-5-methylcyclohexa-1,3-dien-1-amine?
The canonical SMILES for 4-hexadecoxy-5-methylcyclohexa-1,3-dien-1-amine is CCCCCCCCCCCCCCCCOC1=CC=C(N)CC1C.
What is the InChIKey of 4-hexadecoxy-5-methylcyclohexa-1,3-dien-1-amine?
The InChIKey is HGSJVIBNUMSCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-25-23-18-17-22(24)20-21(23)2/h17-18,21H,3-16,19-20,24H2,1-2H3.
What are the key properties of 4-hexadecoxy-5-methylcyclohexa-1,3-dien-1-amine?
4-hexadecoxy-5-methylcyclohexa-1,3-dien-1-amine has a molecular weight of 349.60 g/mol, XLogP of 7.25, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexadecoxy-5-methylcyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 90916557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).