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

C25H56N4 — CID 18792189

IUPAC1-N-[1-[1-(hexadecylamino)propan-2-ylamino]propan-2-yl]propane-1,2-diamine
SMILESCCCCCCCCCCCCCCCCNCC(C)NCC(C)NCC(C)N
InChIInChI=1S/C25H56N4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27-21-24(3)29-22-25(4)28-20-23(2)26/h23-25,27-29H,5-22,26H2,1-4H3
InChIKeySJEQRVVHXXXPRS-UHFFFAOYSA-N
MW412.75 g/mol
LogP5.36
Rot. Bonds23

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

1-N-[1-[1-(hexadecylamino)propan-2-ylamino]propan-2-yl]propane-1,2-diamine (PubChem CID 18792189) has the molecular formula C25H56N4 and a molecular weight of 412.75 g/mol. Its IUPAC name is 1-N-[1-[1-(hexadecylamino)propan-2-ylamino]propan-2-yl]propane-1,2-diamine.

Molecular Properties

Compound Name1-N-[1-[1-(hexadecylamino)propan-2-ylamino]propan-2-yl]propane-1,2-diamine
PubChem CID18792189
Molecular FormulaC25H56N4
Molecular Weight412.75 g/mol
Exact Mass412.45
IUPAC Name1-N-[1-[1-(hexadecylamino)propan-2-ylamino]propan-2-yl]propane-1,2-diamine
SMILESCCCCCCCCCCCCCCCCNCC(C)NCC(C)NCC(C)N
InChIInChI=1S/C25H56N4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27-21-24(3)29-22-25(4)28-20-23(2)26/h23-25,27-29H,5-22,26H2,1-4H3
InChIKeySJEQRVVHXXXPRS-UHFFFAOYSA-N
XLogP5.36
TPSA62.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.75
LogP ≤ 55.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-N-[1-[1-(docosylamino)propan-2-ylamino]propan-2-yl]propane-1,2-diamine
CID 18794953
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
N-(3-methyl-2-propan-2-ylbutyl)nonan-1-amine
CID 102905484
N-decyl-N'-(2-methylpropyl)ethane-1,2-diamine
CID 113405465

Frequently Asked Questions

What is the IUPAC name of 1-N-[1-[1-(hexadecylamino)propan-2-ylamino]propan-2-yl]propane-1,2-diamine?
The IUPAC name of 1-N-[1-[1-(hexadecylamino)propan-2-ylamino]propan-2-yl]propane-1,2-diamine (CID 18792189) is 1-N-[1-[1-(hexadecylamino)propan-2-ylamino]propan-2-yl]propane-1,2-diamine.
What is the SMILES notation for 1-N-[1-[1-(hexadecylamino)propan-2-ylamino]propan-2-yl]propane-1,2-diamine?
The canonical SMILES for 1-N-[1-[1-(hexadecylamino)propan-2-ylamino]propan-2-yl]propane-1,2-diamine is CCCCCCCCCCCCCCCCNCC(C)NCC(C)NCC(C)N.
What is the InChIKey of 1-N-[1-[1-(hexadecylamino)propan-2-ylamino]propan-2-yl]propane-1,2-diamine?
The InChIKey is SJEQRVVHXXXPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H56N4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27-21-24(3)29-22-25(4)28-20-23(2)26/h23-25,27-29H,5-22,26H2,1-4H3.
What are the key properties of 1-N-[1-[1-(hexadecylamino)propan-2-ylamino]propan-2-yl]propane-1,2-diamine?
1-N-[1-[1-(hexadecylamino)propan-2-ylamino]propan-2-yl]propane-1,2-diamine has a molecular weight of 412.75 g/mol, XLogP of 5.36, 23 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[1-[1-(hexadecylamino)propan-2-ylamino]propan-2-yl]propane-1,2-diamine is sourced from PubChem (CID 18792189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).