5-heptan-4-yloxy-2-(3-heptan-4-yloxypropyl)pentan-1-amine

C22H47NO2 — CID 59016870

IUPAC5-heptan-4-yloxy-2-(3-heptan-4-yloxypropyl)pentan-1-amine
SMILESCCCC(CCC)OCCCC(CN)CCCOC(CCC)CCC
InChIInChI=1S/C22H47NO2/c1-5-11-21(12-6-2)24-17-9-15-20(19-23)16-10-18-25-22(13-7-3)14-8-4/h20-22H,5-19,23H2,1-4H3
InChIKeyMRPSTPOZYIZBFM-UHFFFAOYSA-N
MW357.62 g/mol
LogP6.09
Rot. Bonds19

About 5-heptan-4-yloxy-2-(3-heptan-4-yloxypropyl)pentan-1-amine

5-heptan-4-yloxy-2-(3-heptan-4-yloxypropyl)pentan-1-amine (PubChem CID 59016870) has the molecular formula C22H47NO2 and a molecular weight of 357.62 g/mol. Its IUPAC name is 5-heptan-4-yloxy-2-(3-heptan-4-yloxypropyl)pentan-1-amine.

Molecular Properties

Compound Name5-heptan-4-yloxy-2-(3-heptan-4-yloxypropyl)pentan-1-amine
PubChem CID59016870
Molecular FormulaC22H47NO2
Molecular Weight357.62 g/mol
Exact Mass357.36
IUPAC Name5-heptan-4-yloxy-2-(3-heptan-4-yloxypropyl)pentan-1-amine
SMILESCCCC(CCC)OCCCC(CN)CCCOC(CCC)CCC
InChIInChI=1S/C22H47NO2/c1-5-11-21(12-6-2)24-17-9-15-20(19-23)16-10-18-25-22(13-7-3)14-8-4/h20-22H,5-19,23H2,1-4H3
InChIKeyMRPSTPOZYIZBFM-UHFFFAOYSA-N
XLogP6.09
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.62
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-Ethoxycyclohexyl)methanamine
CID 57553441
2-(2-Methyloxan-4-yl)ethan-1-amine
CID 64137442
1-Pentanamine, 3-[(2-ethylhexyl)oxy]-
CID 19432124
12-Ethoxy-3-methyl-4-(3-methylbutan-2-yl)dodecan-1-amine
CID 109375
1-(2-Ethylhexoxy)dodecan-1-amine
CID 20067351
2-(Dodecoxymethyl)pentane-1,5-diamine
CID 20137431
2-(2-Ethylhexoxymethyl)pentane-1,5-diamine
CID 20137433
12-(2-Ethylhexoxy)dodecan-1-amine
CID 53687098
4-(3-Methyloxiran-2-yl)heptane-1,7-diamine
CID 57097644
[(2R,3R,6S)-2,6-dimethyloxan-3-yl]methanamine
CID 58354121
5-(2-Ethylhexoxy)pentan-1-amine
CID 61522366
(2-Ethyloxan-4-yl)methanamine
CID 64100331

Frequently Asked Questions

What is the IUPAC name of 5-heptan-4-yloxy-2-(3-heptan-4-yloxypropyl)pentan-1-amine?
The IUPAC name of 5-heptan-4-yloxy-2-(3-heptan-4-yloxypropyl)pentan-1-amine (CID 59016870) is 5-heptan-4-yloxy-2-(3-heptan-4-yloxypropyl)pentan-1-amine.
What is the SMILES notation for 5-heptan-4-yloxy-2-(3-heptan-4-yloxypropyl)pentan-1-amine?
The canonical SMILES for 5-heptan-4-yloxy-2-(3-heptan-4-yloxypropyl)pentan-1-amine is CCCC(CCC)OCCCC(CN)CCCOC(CCC)CCC.
What is the InChIKey of 5-heptan-4-yloxy-2-(3-heptan-4-yloxypropyl)pentan-1-amine?
The InChIKey is MRPSTPOZYIZBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H47NO2/c1-5-11-21(12-6-2)24-17-9-15-20(19-23)16-10-18-25-22(13-7-3)14-8-4/h20-22H,5-19,23H2,1-4H3.
What are the key properties of 5-heptan-4-yloxy-2-(3-heptan-4-yloxypropyl)pentan-1-amine?
5-heptan-4-yloxy-2-(3-heptan-4-yloxypropyl)pentan-1-amine has a molecular weight of 357.62 g/mol, XLogP of 6.09, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-heptan-4-yloxy-2-(3-heptan-4-yloxypropyl)pentan-1-amine is sourced from PubChem (CID 59016870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).