1-N-[1-(didodecylamino)propan-2-yl]propane-1,2-diamine

C30H65N3 — CID 14671022

IUPAC1-N-[1-(didodecylamino)propan-2-yl]propane-1,2-diamine
SMILESCCCCCCCCCCCCN(CCCCCCCCCCCC)CC(C)NCC(C)N
InChIInChI=1S/C30H65N3/c1-5-7-9-11-13-15-17-19-21-23-25-33(28-30(4)32-27-29(3)31)26-24-22-20-18-16-14-12-10-8-6-2/h29-30,32H,5-28,31H2,1-4H3
InChIKeySMJBMKQDJPCCDD-UHFFFAOYSA-N
MW467.87 g/mol
LogP8.46
Rot. Bonds27

About 1-N-[1-(didodecylamino)propan-2-yl]propane-1,2-diamine

1-N-[1-(didodecylamino)propan-2-yl]propane-1,2-diamine (PubChem CID 14671022) has the molecular formula C30H65N3 and a molecular weight of 467.87 g/mol. Its IUPAC name is 1-N-[1-(didodecylamino)propan-2-yl]propane-1,2-diamine.

Molecular Properties

Compound Name1-N-[1-(didodecylamino)propan-2-yl]propane-1,2-diamine
PubChem CID14671022
Molecular FormulaC30H65N3
Molecular Weight467.87 g/mol
Exact Mass467.52
IUPAC Name1-N-[1-(didodecylamino)propan-2-yl]propane-1,2-diamine
SMILESCCCCCCCCCCCCN(CCCCCCCCCCCC)CC(C)NCC(C)N
InChIInChI=1S/C30H65N3/c1-5-7-9-11-13-15-17-19-21-23-25-33(28-30(4)32-27-29(3)31)26-24-22-20-18-16-14-12-10-8-6-2/h29-30,32H,5-28,31H2,1-4H3
InChIKeySMJBMKQDJPCCDD-UHFFFAOYSA-N
XLogP8.46
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.87
LogP ≤ 58.46
H-Bond Donors ≤ 52
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 1-N-[1-(didodecylamino)propan-2-yl]propane-1,2-diamine?
The IUPAC name of 1-N-[1-(didodecylamino)propan-2-yl]propane-1,2-diamine (CID 14671022) is 1-N-[1-(didodecylamino)propan-2-yl]propane-1,2-diamine.
What is the SMILES notation for 1-N-[1-(didodecylamino)propan-2-yl]propane-1,2-diamine?
The canonical SMILES for 1-N-[1-(didodecylamino)propan-2-yl]propane-1,2-diamine is CCCCCCCCCCCCN(CCCCCCCCCCCC)CC(C)NCC(C)N.
What is the InChIKey of 1-N-[1-(didodecylamino)propan-2-yl]propane-1,2-diamine?
The InChIKey is SMJBMKQDJPCCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H65N3/c1-5-7-9-11-13-15-17-19-21-23-25-33(28-30(4)32-27-29(3)31)26-24-22-20-18-16-14-12-10-8-6-2/h29-30,32H,5-28,31H2,1-4H3.
What are the key properties of 1-N-[1-(didodecylamino)propan-2-yl]propane-1,2-diamine?
1-N-[1-(didodecylamino)propan-2-yl]propane-1,2-diamine has a molecular weight of 467.87 g/mol, XLogP of 8.46, 27 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[1-(didodecylamino)propan-2-yl]propane-1,2-diamine is sourced from PubChem (CID 14671022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).