2,3-didodecoxypropan-1-amine

C27H57NO2 — CID 10180941

IUPAC2,3-didodecoxypropan-1-amine
SMILESCCCCCCCCCCCCOCC(CN)OCCCCCCCCCCCC
InChIInChI=1S/C27H57NO2/c1-3-5-7-9-11-13-15-17-19-21-23-29-26-27(25-28)30-24-22-20-18-16-14-12-10-8-6-4-2/h27H,3-26,28H2,1-2H3
InChIKeyRHRQNMDWDVLSMO-UHFFFAOYSA-N
MW427.76 g/mol
LogP8.19
Rot. Bonds26

About 2,3-didodecoxypropan-1-amine

2,3-didodecoxypropan-1-amine (PubChem CID 10180941) has the molecular formula C27H57NO2 and a molecular weight of 427.76 g/mol. Its IUPAC name is 2,3-didodecoxypropan-1-amine.

Molecular Properties

Compound Name2,3-didodecoxypropan-1-amine
PubChem CID10180941
Molecular FormulaC27H57NO2
Molecular Weight427.76 g/mol
Exact Mass427.44
IUPAC Name2,3-didodecoxypropan-1-amine
SMILESCCCCCCCCCCCCOCC(CN)OCCCCCCCCCCCC
InChIInChI=1S/C27H57NO2/c1-3-5-7-9-11-13-15-17-19-21-23-29-26-27(25-28)30-24-22-20-18-16-14-12-10-8-6-4-2/h27H,3-26,28H2,1-2H3
InChIKeyRHRQNMDWDVLSMO-UHFFFAOYSA-N
XLogP8.19
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.76
LogP ≤ 58.19
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-didodecoxypropan-1-amine?
The IUPAC name of 2,3-didodecoxypropan-1-amine (CID 10180941) is 2,3-didodecoxypropan-1-amine.
What is the SMILES notation for 2,3-didodecoxypropan-1-amine?
The canonical SMILES for 2,3-didodecoxypropan-1-amine is CCCCCCCCCCCCOCC(CN)OCCCCCCCCCCCC.
What is the InChIKey of 2,3-didodecoxypropan-1-amine?
The InChIKey is RHRQNMDWDVLSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H57NO2/c1-3-5-7-9-11-13-15-17-19-21-23-29-26-27(25-28)30-24-22-20-18-16-14-12-10-8-6-4-2/h27H,3-26,28H2,1-2H3.
What are the key properties of 2,3-didodecoxypropan-1-amine?
2,3-didodecoxypropan-1-amine has a molecular weight of 427.76 g/mol, XLogP of 8.19, 26 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-didodecoxypropan-1-amine is sourced from PubChem (CID 10180941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).