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

C21H48N4 — CID 141297080

IUPAC1-N,1-N'-bis(3-aminopropyl)-1-N'-dodecylpropane-1,1-diamine
SMILESCCCCCCCCCCCCN(CCCN)C(CC)NCCCN
InChIInChI=1S/C21H48N4/c1-3-5-6-7-8-9-10-11-12-13-19-25(20-15-17-23)21(4-2)24-18-14-16-22/h21,24H,3-20,22-23H2,1-2H3
InChIKeyNDIPXPTXRPNFSW-UHFFFAOYSA-N
MW356.64 g/mol
LogP4.23
Rot. Bonds20

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

1-N,1-N'-bis(3-aminopropyl)-1-N'-dodecylpropane-1,1-diamine (PubChem CID 141297080) has the molecular formula C21H48N4 and a molecular weight of 356.64 g/mol. Its IUPAC name is 1-N,1-N'-bis(3-aminopropyl)-1-N'-dodecylpropane-1,1-diamine.

Molecular Properties

Compound Name1-N,1-N'-bis(3-aminopropyl)-1-N'-dodecylpropane-1,1-diamine
PubChem CID141297080
Molecular FormulaC21H48N4
Molecular Weight356.64 g/mol
Exact Mass356.39
IUPAC Name1-N,1-N'-bis(3-aminopropyl)-1-N'-dodecylpropane-1,1-diamine
SMILESCCCCCCCCCCCCN(CCCN)C(CC)NCCCN
InChIInChI=1S/C21H48N4/c1-3-5-6-7-8-9-10-11-12-13-19-25(20-15-17-23)21(4-2)24-18-14-16-22/h21,24H,3-20,22-23H2,1-2H3
InChIKeyNDIPXPTXRPNFSW-UHFFFAOYSA-N
XLogP4.23
TPSA67.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.64
LogP ≤ 54.23
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'-octylpropane-1,1-diamine
CID 141457233
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'-(3-aminopropyl)-N'-dodecylpropane-1,3-diamine
CID 159685890
N',N'-diheptylpropane-1,3-diamine
CID 22251174
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'-dodecylpropane-1,1-diamine?
The IUPAC name of 1-N,1-N'-bis(3-aminopropyl)-1-N'-dodecylpropane-1,1-diamine (CID 141297080) is 1-N,1-N'-bis(3-aminopropyl)-1-N'-dodecylpropane-1,1-diamine.
What is the SMILES notation for 1-N,1-N'-bis(3-aminopropyl)-1-N'-dodecylpropane-1,1-diamine?
The canonical SMILES for 1-N,1-N'-bis(3-aminopropyl)-1-N'-dodecylpropane-1,1-diamine is CCCCCCCCCCCCN(CCCN)C(CC)NCCCN.
What is the InChIKey of 1-N,1-N'-bis(3-aminopropyl)-1-N'-dodecylpropane-1,1-diamine?
The InChIKey is NDIPXPTXRPNFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H48N4/c1-3-5-6-7-8-9-10-11-12-13-19-25(20-15-17-23)21(4-2)24-18-14-16-22/h21,24H,3-20,22-23H2,1-2H3.
What are the key properties of 1-N,1-N'-bis(3-aminopropyl)-1-N'-dodecylpropane-1,1-diamine?
1-N,1-N'-bis(3-aminopropyl)-1-N'-dodecylpropane-1,1-diamine has a molecular weight of 356.64 g/mol, XLogP of 4.23, 20 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'-dodecylpropane-1,1-diamine is sourced from PubChem (CID 141297080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).