2,3-didodecoxy-3-methylbutan-1-amine

C29H61NO2 — CID 87894290

IUPAC2,3-didodecoxy-3-methylbutan-1-amine
SMILESCCCCCCCCCCCCOC(CN)C(C)(C)OCCCCCCCCCCCC
InChIInChI=1S/C29H61NO2/c1-5-7-9-11-13-15-17-19-21-23-25-31-28(27-30)29(3,4)32-26-24-22-20-18-16-14-12-10-8-6-2/h28H,5-27,30H2,1-4H3
InChIKeyBPINGQUAOGAPMY-UHFFFAOYSA-N
MW455.81 g/mol
LogP8.97
Rot. Bonds26

About 2,3-didodecoxy-3-methylbutan-1-amine

2,3-didodecoxy-3-methylbutan-1-amine (PubChem CID 87894290) has the molecular formula C29H61NO2 and a molecular weight of 455.81 g/mol. Its IUPAC name is 2,3-didodecoxy-3-methylbutan-1-amine.

Molecular Properties

Compound Name2,3-didodecoxy-3-methylbutan-1-amine
PubChem CID87894290
Molecular FormulaC29H61NO2
Molecular Weight455.81 g/mol
Exact Mass455.47
IUPAC Name2,3-didodecoxy-3-methylbutan-1-amine
SMILESCCCCCCCCCCCCOC(CN)C(C)(C)OCCCCCCCCCCCC
InChIInChI=1S/C29H61NO2/c1-5-7-9-11-13-15-17-19-21-23-25-31-28(27-30)29(3,4)32-26-24-22-20-18-16-14-12-10-8-6-2/h28H,5-27,30H2,1-4H3
InChIKeyBPINGQUAOGAPMY-UHFFFAOYSA-N
XLogP8.97
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.81
LogP ≤ 58.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2,3-didodecoxy-3-methylbutan-1-amine?
The IUPAC name of 2,3-didodecoxy-3-methylbutan-1-amine (CID 87894290) is 2,3-didodecoxy-3-methylbutan-1-amine.
What is the SMILES notation for 2,3-didodecoxy-3-methylbutan-1-amine?
The canonical SMILES for 2,3-didodecoxy-3-methylbutan-1-amine is CCCCCCCCCCCCOC(CN)C(C)(C)OCCCCCCCCCCCC.
What is the InChIKey of 2,3-didodecoxy-3-methylbutan-1-amine?
The InChIKey is BPINGQUAOGAPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H61NO2/c1-5-7-9-11-13-15-17-19-21-23-25-31-28(27-30)29(3,4)32-26-24-22-20-18-16-14-12-10-8-6-2/h28H,5-27,30H2,1-4H3.
What are the key properties of 2,3-didodecoxy-3-methylbutan-1-amine?
2,3-didodecoxy-3-methylbutan-1-amine has a molecular weight of 455.81 g/mol, XLogP of 8.97, 26 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-didodecoxy-3-methylbutan-1-amine is sourced from PubChem (CID 87894290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).