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

C31H68N4 — CID 18794953

IUPAC1-N-[1-[1-(docosylamino)propan-2-ylamino]propan-2-yl]propane-1,2-diamine
SMILESCCCCCCCCCCCCCCCCCCCCCCNCC(C)NCC(C)NCC(C)N
InChIInChI=1S/C31H68N4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-33-27-30(3)35-28-31(4)34-26-29(2)32/h29-31,33-35H,5-28,32H2,1-4H3
InChIKeyQUJLFRNSMJXOQD-UHFFFAOYSA-N
MW496.91 g/mol
LogP7.70
Rot. Bonds29

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

1-N-[1-[1-(docosylamino)propan-2-ylamino]propan-2-yl]propane-1,2-diamine (PubChem CID 18794953) has the molecular formula C31H68N4 and a molecular weight of 496.91 g/mol. Its IUPAC name is 1-N-[1-[1-(docosylamino)propan-2-ylamino]propan-2-yl]propane-1,2-diamine.

Molecular Properties

Compound Name1-N-[1-[1-(docosylamino)propan-2-ylamino]propan-2-yl]propane-1,2-diamine
PubChem CID18794953
Molecular FormulaC31H68N4
Molecular Weight496.91 g/mol
Exact Mass496.54
IUPAC Name1-N-[1-[1-(docosylamino)propan-2-ylamino]propan-2-yl]propane-1,2-diamine
SMILESCCCCCCCCCCCCCCCCCCCCCCNCC(C)NCC(C)NCC(C)N
InChIInChI=1S/C31H68N4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-33-27-30(3)35-28-31(4)34-26-29(2)32/h29-31,33-35H,5-28,32H2,1-4H3
InChIKeyQUJLFRNSMJXOQD-UHFFFAOYSA-N
XLogP7.70
TPSA62.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds29
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.91
LogP ≤ 57.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-N-[1-[1-(docosylamino)propan-2-ylamino]propan-2-yl]propane-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-N-[1-[1-(hexadecylamino)propan-2-ylamino]propan-2-yl]propane-1,2-diamine
CID 18792189
1-N,2-N-dioctylpropane-1,2-diamine
CID 139931025
2-N-(3-aminopropyl)-1-N-octadecylpropane-1,2-diamine
CID 88840012
1-N'-[2-[2-(2-aminopropylamino)propylamino]propyl]tetracosane-1,1,6-triamine
CID 88512962
1-N-octadecylpropane-1,2-diamine;propane-1,2-diamine;bis(prop-1-ene)
CID 18792185
3-[1-(tetradecylamino)propan-2-ylamino]propan-1-ol
CID 139697693
(2S)-1-N-[(3R)-3-methylundecyl]propane-1,2-diamine
CID 165044309
1-N-hexan-2-ylpropane-1,2-diamine
CID 62201000
1-[2-[2-(dodecylamino)ethylamino]propylamino]ethanol
CID 71373335
N-(2,3-dimethylbutyl)octan-1-amine
CID 64568463
(2S)-1-(hexadecylamino)propan-2-ol
CID 96570879
N-(3-methyl-2-propan-2-ylbutyl)nonan-1-amine
CID 102905484

Frequently Asked Questions

What is the IUPAC name of 1-N-[1-[1-(docosylamino)propan-2-ylamino]propan-2-yl]propane-1,2-diamine?
The IUPAC name of 1-N-[1-[1-(docosylamino)propan-2-ylamino]propan-2-yl]propane-1,2-diamine (CID 18794953) is 1-N-[1-[1-(docosylamino)propan-2-ylamino]propan-2-yl]propane-1,2-diamine.
What is the SMILES notation for 1-N-[1-[1-(docosylamino)propan-2-ylamino]propan-2-yl]propane-1,2-diamine?
The canonical SMILES for 1-N-[1-[1-(docosylamino)propan-2-ylamino]propan-2-yl]propane-1,2-diamine is CCCCCCCCCCCCCCCCCCCCCCNCC(C)NCC(C)NCC(C)N.
What is the InChIKey of 1-N-[1-[1-(docosylamino)propan-2-ylamino]propan-2-yl]propane-1,2-diamine?
The InChIKey is QUJLFRNSMJXOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H68N4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-33-27-30(3)35-28-31(4)34-26-29(2)32/h29-31,33-35H,5-28,32H2,1-4H3.
What are the key properties of 1-N-[1-[1-(docosylamino)propan-2-ylamino]propan-2-yl]propane-1,2-diamine?
1-N-[1-[1-(docosylamino)propan-2-ylamino]propan-2-yl]propane-1,2-diamine has a molecular weight of 496.91 g/mol, XLogP of 7.70, 29 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[1-[1-(docosylamino)propan-2-ylamino]propan-2-yl]propane-1,2-diamine is sourced from PubChem (CID 18794953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).