1-N,1-N'-bis(3-aminopropyl)-1-N'-octylpropane-1,1-diamine

C17H40N4 — CID 141457233

IUPAC1-N,1-N'-bis(3-aminopropyl)-1-N'-octylpropane-1,1-diamine
SMILESCCCCCCCCN(CCCN)C(CC)NCCCN
InChIInChI=1S/C17H40N4/c1-3-5-6-7-8-9-15-21(16-11-13-19)17(4-2)20-14-10-12-18/h17,20H,3-16,18-19H2,1-2H3
InChIKeyYCJOMUBKHOTEAF-UHFFFAOYSA-N
MW300.54 g/mol
LogP2.67
Rot. Bonds16

About 1-N,1-N'-bis(3-aminopropyl)-1-N'-octylpropane-1,1-diamine

1-N,1-N'-bis(3-aminopropyl)-1-N'-octylpropane-1,1-diamine (PubChem CID 141457233) has the molecular formula C17H40N4 and a molecular weight of 300.54 g/mol. Its IUPAC name is 1-N,1-N'-bis(3-aminopropyl)-1-N'-octylpropane-1,1-diamine.

Molecular Properties

Compound Name1-N,1-N'-bis(3-aminopropyl)-1-N'-octylpropane-1,1-diamine
PubChem CID141457233
Molecular FormulaC17H40N4
Molecular Weight300.54 g/mol
Exact Mass300.33
IUPAC Name1-N,1-N'-bis(3-aminopropyl)-1-N'-octylpropane-1,1-diamine
SMILESCCCCCCCCN(CCCN)C(CC)NCCCN
InChIInChI=1S/C17H40N4/c1-3-5-6-7-8-9-15-21(16-11-13-19)17(4-2)20-14-10-12-18/h17,20H,3-16,18-19H2,1-2H3
InChIKeyYCJOMUBKHOTEAF-UHFFFAOYSA-N
XLogP2.67
TPSA67.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.54
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-N,1-N'-bis(3-aminopropyl)-1-N'-dodecylpropane-1,1-diamine
CID 141297080
1-N,1-N'-bis(3-aminopropyl)octane-1,1-diamine
CID 57162858
N'-heptyl-N'-pentan-3-ylethane-1,2-diamine
CID 63760495
N'-(3-aminopropyl)-N'-tetratriacontan-16-ylpropane-1,3-diamine
CID 88511358
N',N'-diheptylpropane-1,3-diamine
CID 22251174
N'-(3-aminopropyl)-N'-dodecylpropane-1,3-diamine
CID 159685890
N'-(3-aminopropyl)-N'-[3-(decan-2-ylamino)propyl]propane-1,3-diamine
CID 90853445
N'-(3-aminopropyl)-N'-hexylbutane-1,4-diamine
CID 10955355
3-(2-decan-3-yl-2-propylhydrazinyl)propan-1-amine
CID 175444164
N'-(1-tridecoxypropyl)propane-1,3-diamine
CID 22412585
N'-[3-[3-aminopropyl(octadecyl)amino]propyl]-N'-butylpropane-1,3-diamine;N'-butyl-N'-dodecylpropane-1,3-diamine
CID 162265791
pentadecan-1-amine;hydrobromide
CID 173087623

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N'-bis(3-aminopropyl)-1-N'-octylpropane-1,1-diamine?
The IUPAC name of 1-N,1-N'-bis(3-aminopropyl)-1-N'-octylpropane-1,1-diamine (CID 141457233) is 1-N,1-N'-bis(3-aminopropyl)-1-N'-octylpropane-1,1-diamine.
What is the SMILES notation for 1-N,1-N'-bis(3-aminopropyl)-1-N'-octylpropane-1,1-diamine?
The canonical SMILES for 1-N,1-N'-bis(3-aminopropyl)-1-N'-octylpropane-1,1-diamine is CCCCCCCCN(CCCN)C(CC)NCCCN.
What is the InChIKey of 1-N,1-N'-bis(3-aminopropyl)-1-N'-octylpropane-1,1-diamine?
The InChIKey is YCJOMUBKHOTEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H40N4/c1-3-5-6-7-8-9-15-21(16-11-13-19)17(4-2)20-14-10-12-18/h17,20H,3-16,18-19H2,1-2H3.
What are the key properties of 1-N,1-N'-bis(3-aminopropyl)-1-N'-octylpropane-1,1-diamine?
1-N,1-N'-bis(3-aminopropyl)-1-N'-octylpropane-1,1-diamine has a molecular weight of 300.54 g/mol, XLogP of 2.67, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N'-bis(3-aminopropyl)-1-N'-octylpropane-1,1-diamine is sourced from PubChem (CID 141457233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).