N'-(3-hexadecan-3-yloxypropyl)propane-1,3-diamine

C22H48N2O — CID 57358453

IUPACN'-(3-hexadecan-3-yloxypropyl)propane-1,3-diamine
SMILESCCCCCCCCCCCCCC(CC)OCCCNCCCN
InChIInChI=1S/C22H48N2O/c1-3-5-6-7-8-9-10-11-12-13-14-17-22(4-2)25-21-16-20-24-19-15-18-23/h22,24H,3-21,23H2,1-2H3
InChIKeyNXKOJALAIJQAEY-UHFFFAOYSA-N
MW356.64 g/mol
LogP5.81
Rot. Bonds21

About N'-(3-hexadecan-3-yloxypropyl)propane-1,3-diamine

N'-(3-hexadecan-3-yloxypropyl)propane-1,3-diamine (PubChem CID 57358453) has the molecular formula C22H48N2O and a molecular weight of 356.64 g/mol. Its IUPAC name is N'-(3-hexadecan-3-yloxypropyl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-(3-hexadecan-3-yloxypropyl)propane-1,3-diamine
PubChem CID57358453
Molecular FormulaC22H48N2O
Molecular Weight356.64 g/mol
Exact Mass356.38
IUPAC NameN'-(3-hexadecan-3-yloxypropyl)propane-1,3-diamine
SMILESCCCCCCCCCCCCCC(CC)OCCCNCCCN
InChIInChI=1S/C22H48N2O/c1-3-5-6-7-8-9-10-11-12-13-14-17-22(4-2)25-21-16-20-24-19-15-18-23/h22,24H,3-21,23H2,1-2H3
InChIKeyNXKOJALAIJQAEY-UHFFFAOYSA-N
XLogP5.81
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.64
LogP ≤ 55.81
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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Related Compounds

3,7-didodecoxydodecane
CID 123502949
3-pentoxyhexadecan-1-amine
CID 153320725
2-dodecan-5-yloxyethanamine
CID 18672808
N'-nonylpropane-1,3-diamine;hydrochloride
CID 170875320
N'-octadecylpropane-1,3-diamine;dihydrofluoride
CID 174890769
6-octoxyundecane
CID 20520524
10-decoxyicosane
CID 150196888
N'-(7,8-dihexadecoxyoctyl)-N-propylpropane-1,3-diamine
CID 158320310
1-(4-octoxyhexoxy)nonane
CID 173430678
5-[4-(tridecylamino)butyl]undecane-1,11-diamine
CID 139942223
N'-pentyltridecane-1,13-diamine
CID 174397381
1-pentan-3-yloxydecane
CID 173279604

Frequently Asked Questions

What is the IUPAC name of N'-(3-hexadecan-3-yloxypropyl)propane-1,3-diamine?
The IUPAC name of N'-(3-hexadecan-3-yloxypropyl)propane-1,3-diamine (CID 57358453) is N'-(3-hexadecan-3-yloxypropyl)propane-1,3-diamine.
What is the SMILES notation for N'-(3-hexadecan-3-yloxypropyl)propane-1,3-diamine?
The canonical SMILES for N'-(3-hexadecan-3-yloxypropyl)propane-1,3-diamine is CCCCCCCCCCCCCC(CC)OCCCNCCCN.
What is the InChIKey of N'-(3-hexadecan-3-yloxypropyl)propane-1,3-diamine?
The InChIKey is NXKOJALAIJQAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H48N2O/c1-3-5-6-7-8-9-10-11-12-13-14-17-22(4-2)25-21-16-20-24-19-15-18-23/h22,24H,3-21,23H2,1-2H3.
What are the key properties of N'-(3-hexadecan-3-yloxypropyl)propane-1,3-diamine?
N'-(3-hexadecan-3-yloxypropyl)propane-1,3-diamine has a molecular weight of 356.64 g/mol, XLogP of 5.81, 21 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-hexadecan-3-yloxypropyl)propane-1,3-diamine is sourced from PubChem (CID 57358453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).