N-[[5-[3-(methoxymethylamino)propoxy]-3,5-dimethylhexoxy]methyl]-N'-pentan-2-ylpropane-1,3-diamine

C22H49N3O3 — CID 155031532

IUPACN-[[5-[3-(methoxymethylamino)propoxy]-3,5-dimethylhexoxy]methyl]-N'-pentan-2-ylpropane-1,3-diamine
SMILESCCCC(C)NCCCNCOCCC(C)CC(C)(C)OCCCNCOC
InChIInChI=1S/C22H49N3O3/c1-7-10-21(3)25-14-8-12-24-19-27-16-11-20(2)17-22(4,5)28-15-9-13-23-18-26-6/h20-21,23-25H,7-19H2,1-6H3
InChIKeyJVFFGJRRLLNEKF-UHFFFAOYSA-N
MW403.65 g/mol
LogP3.51
Rot. Bonds21

About N-[[5-[3-(methoxymethylamino)propoxy]-3,5-dimethylhexoxy]methyl]-N'-pentan-2-ylpropane-1,3-diamine

N-[[5-[3-(methoxymethylamino)propoxy]-3,5-dimethylhexoxy]methyl]-N'-pentan-2-ylpropane-1,3-diamine (PubChem CID 155031532) has the molecular formula C22H49N3O3 and a molecular weight of 403.65 g/mol. Its IUPAC name is N-[[5-[3-(methoxymethylamino)propoxy]-3,5-dimethylhexoxy]methyl]-N'-pentan-2-ylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[[5-[3-(methoxymethylamino)propoxy]-3,5-dimethylhexoxy]methyl]-N'-pentan-2-ylpropane-1,3-diamine
PubChem CID155031532
Molecular FormulaC22H49N3O3
Molecular Weight403.65 g/mol
Exact Mass403.38
IUPAC NameN-[[5-[3-(methoxymethylamino)propoxy]-3,5-dimethylhexoxy]methyl]-N'-pentan-2-ylpropane-1,3-diamine
SMILESCCCC(C)NCCCNCOCCC(C)CC(C)(C)OCCCNCOC
InChIInChI=1S/C22H49N3O3/c1-7-10-21(3)25-14-8-12-24-19-27-16-11-20(2)17-22(4,5)28-15-9-13-23-18-26-6/h20-21,23-25H,7-19H2,1-6H3
InChIKeyJVFFGJRRLLNEKF-UHFFFAOYSA-N
XLogP3.51
TPSA63.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.65
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N-[[5-[3-(methoxymethylamino)propoxy]-3,5-dimethylhexoxy]methyl]-N'-pentan-2-ylpropane-1,3-diamine?
The IUPAC name of N-[[5-[3-(methoxymethylamino)propoxy]-3,5-dimethylhexoxy]methyl]-N'-pentan-2-ylpropane-1,3-diamine (CID 155031532) is N-[[5-[3-(methoxymethylamino)propoxy]-3,5-dimethylhexoxy]methyl]-N'-pentan-2-ylpropane-1,3-diamine.
What is the SMILES notation for N-[[5-[3-(methoxymethylamino)propoxy]-3,5-dimethylhexoxy]methyl]-N'-pentan-2-ylpropane-1,3-diamine?
The canonical SMILES for N-[[5-[3-(methoxymethylamino)propoxy]-3,5-dimethylhexoxy]methyl]-N'-pentan-2-ylpropane-1,3-diamine is CCCC(C)NCCCNCOCCC(C)CC(C)(C)OCCCNCOC.
What is the InChIKey of N-[[5-[3-(methoxymethylamino)propoxy]-3,5-dimethylhexoxy]methyl]-N'-pentan-2-ylpropane-1,3-diamine?
The InChIKey is JVFFGJRRLLNEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H49N3O3/c1-7-10-21(3)25-14-8-12-24-19-27-16-11-20(2)17-22(4,5)28-15-9-13-23-18-26-6/h20-21,23-25H,7-19H2,1-6H3.
What are the key properties of N-[[5-[3-(methoxymethylamino)propoxy]-3,5-dimethylhexoxy]methyl]-N'-pentan-2-ylpropane-1,3-diamine?
N-[[5-[3-(methoxymethylamino)propoxy]-3,5-dimethylhexoxy]methyl]-N'-pentan-2-ylpropane-1,3-diamine has a molecular weight of 403.65 g/mol, XLogP of 3.51, 21 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[3-(methoxymethylamino)propoxy]-3,5-dimethylhexoxy]methyl]-N'-pentan-2-ylpropane-1,3-diamine is sourced from PubChem (CID 155031532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).