2-dodecoxy-3-hexadecoxypropan-1-amine

C31H65NO2 — CID 10299682

IUPAC2-dodecoxy-3-hexadecoxypropan-1-amine
SMILESCCCCCCCCCCCCCCCCOCC(CN)OCCCCCCCCCCCC
InChIInChI=1S/C31H65NO2/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-33-30-31(29-32)34-28-26-24-22-20-14-12-10-8-6-4-2/h31H,3-30,32H2,1-2H3
InChIKeyZSIUBTZRIBIDPI-UHFFFAOYSA-N
MW483.87 g/mol
LogP9.75
Rot. Bonds30

About 2-dodecoxy-3-hexadecoxypropan-1-amine

2-dodecoxy-3-hexadecoxypropan-1-amine (PubChem CID 10299682) has the molecular formula C31H65NO2 and a molecular weight of 483.87 g/mol. Its IUPAC name is 2-dodecoxy-3-hexadecoxypropan-1-amine.

Molecular Properties

Compound Name2-dodecoxy-3-hexadecoxypropan-1-amine
PubChem CID10299682
Molecular FormulaC31H65NO2
Molecular Weight483.87 g/mol
Exact Mass483.50
IUPAC Name2-dodecoxy-3-hexadecoxypropan-1-amine
SMILESCCCCCCCCCCCCCCCCOCC(CN)OCCCCCCCCCCCC
InChIInChI=1S/C31H65NO2/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-33-30-31(29-32)34-28-26-24-22-20-14-12-10-8-6-4-2/h31H,3-30,32H2,1-2H3
InChIKeyZSIUBTZRIBIDPI-UHFFFAOYSA-N
XLogP9.75
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.87
LogP ≤ 59.75
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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Related Compounds

3-octadecoxy-2-tetradecoxypropan-1-amine
CID 10209091
2-hexadecoxy-3-tetradecoxypropan-1-amine
CID 11827343
2-dodecoxy-3-octadec-9-enoxypropan-1-amine
CID 73078793
2-dodecoxy-3-[(E)-octadec-9-enoxy]propan-1-amine
CID 10142240
1-[2,3-di(octacosoxy)propoxy]octacosane
CID 139785017
1-[2,3-di(tridecoxy)propoxy]tridecane
CID 71331054
3-hexadecoxy-2-methoxypropan-1-amine
CID 14992264
1-(2-dodecoxydecoxy)dodecane
CID 175347971
1-[(2S)-2-octadecoxypentoxy]octadecane
CID 173435478
3-hexadecoxy-2-tetradecoxypropan-1-ol
CID 57128111
(2S)-2-decoxy-3-[20-[(2S)-2-decoxy-3-hydroxypropoxy]icosoxy]propan-1-ol
CID 100932836
(2R)-3-hexadecoxy-2-octoxypropan-1-ol
CID 87800892

Frequently Asked Questions

What is the IUPAC name of 2-dodecoxy-3-hexadecoxypropan-1-amine?
The IUPAC name of 2-dodecoxy-3-hexadecoxypropan-1-amine (CID 10299682) is 2-dodecoxy-3-hexadecoxypropan-1-amine.
What is the SMILES notation for 2-dodecoxy-3-hexadecoxypropan-1-amine?
The canonical SMILES for 2-dodecoxy-3-hexadecoxypropan-1-amine is CCCCCCCCCCCCCCCCOCC(CN)OCCCCCCCCCCCC.
What is the InChIKey of 2-dodecoxy-3-hexadecoxypropan-1-amine?
The InChIKey is ZSIUBTZRIBIDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H65NO2/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-33-30-31(29-32)34-28-26-24-22-20-14-12-10-8-6-4-2/h31H,3-30,32H2,1-2H3.
What are the key properties of 2-dodecoxy-3-hexadecoxypropan-1-amine?
2-dodecoxy-3-hexadecoxypropan-1-amine has a molecular weight of 483.87 g/mol, XLogP of 9.75, 30 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecoxy-3-hexadecoxypropan-1-amine is sourced from PubChem (CID 10299682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).