3-methyl-3-octadecoxybutan-1-amine

C23H49NO — CID 87757144

IUPAC3-methyl-3-octadecoxybutan-1-amine
SMILESCCCCCCCCCCCCCCCCCCOC(C)(C)CCN
InChIInChI=1S/C23H49NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25-23(2,3)20-21-24/h4-22,24H2,1-3H3
InChIKeyALSDWOVJMLGOSF-UHFFFAOYSA-N
MW355.65 g/mol
LogP7.39
Rot. Bonds20

About 3-methyl-3-octadecoxybutan-1-amine

3-methyl-3-octadecoxybutan-1-amine (PubChem CID 87757144) has the molecular formula C23H49NO and a molecular weight of 355.65 g/mol. Its IUPAC name is 3-methyl-3-octadecoxybutan-1-amine.

Molecular Properties

Compound Name3-methyl-3-octadecoxybutan-1-amine
PubChem CID87757144
Molecular FormulaC23H49NO
Molecular Weight355.65 g/mol
Exact Mass355.38
IUPAC Name3-methyl-3-octadecoxybutan-1-amine
SMILESCCCCCCCCCCCCCCCCCCOC(C)(C)CCN
InChIInChI=1S/C23H49NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25-23(2,3)20-21-24/h4-22,24H2,1-3H3
InChIKeyALSDWOVJMLGOSF-UHFFFAOYSA-N
XLogP7.39
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.65
LogP ≤ 57.39
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 3-methyl-3-octadecoxybutan-1-amine?
The IUPAC name of 3-methyl-3-octadecoxybutan-1-amine (CID 87757144) is 3-methyl-3-octadecoxybutan-1-amine.
What is the SMILES notation for 3-methyl-3-octadecoxybutan-1-amine?
The canonical SMILES for 3-methyl-3-octadecoxybutan-1-amine is CCCCCCCCCCCCCCCCCCOC(C)(C)CCN.
What is the InChIKey of 3-methyl-3-octadecoxybutan-1-amine?
The InChIKey is ALSDWOVJMLGOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H49NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25-23(2,3)20-21-24/h4-22,24H2,1-3H3.
What are the key properties of 3-methyl-3-octadecoxybutan-1-amine?
3-methyl-3-octadecoxybutan-1-amine has a molecular weight of 355.65 g/mol, XLogP of 7.39, 20 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-octadecoxybutan-1-amine is sourced from PubChem (CID 87757144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).