1,3,5-tris(2-butoxyethyl)-1,3,5-triazinane

C21H45N3O3 — CID 142761173

IUPAC1,3,5-tris(2-butoxyethyl)-1,3,5-triazinane
SMILESCCCCOCCN1CN(CCOCCCC)CN(CCOCCCC)C1
InChIInChI=1S/C21H45N3O3/c1-4-7-13-25-16-10-22-19-23(11-17-26-14-8-5-2)21-24(20-22)12-18-27-15-9-6-3/h4-21H2,1-3H3
InChIKeyPDIQXSRDIHQZFV-UHFFFAOYSA-N
MW387.61 g/mol
LogP3.23
Rot. Bonds18

About 1,3,5-tris(2-butoxyethyl)-1,3,5-triazinane

1,3,5-tris(2-butoxyethyl)-1,3,5-triazinane (PubChem CID 142761173) has the molecular formula C21H45N3O3 and a molecular weight of 387.61 g/mol. Its IUPAC name is 1,3,5-tris(2-butoxyethyl)-1,3,5-triazinane.

Molecular Properties

Compound Name1,3,5-tris(2-butoxyethyl)-1,3,5-triazinane
PubChem CID142761173
Molecular FormulaC21H45N3O3
Molecular Weight387.61 g/mol
Exact Mass387.35
IUPAC Name1,3,5-tris(2-butoxyethyl)-1,3,5-triazinane
SMILESCCCCOCCN1CN(CCOCCCC)CN(CCOCCCC)C1
InChIInChI=1S/C21H45N3O3/c1-4-7-13-25-16-10-22-19-23(11-17-26-14-8-5-2)21-24(20-22)12-18-27-15-9-6-3/h4-21H2,1-3H3
InChIKeyPDIQXSRDIHQZFV-UHFFFAOYSA-N
XLogP3.23
TPSA37.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.61
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2-butoxyethyl)-4-(2-chloroethyl)piperazine
CID 63386670
1-(2-butoxyethyl)azetidin-3-amine
CID 63760521
1-(2-butoxyethyl)piperidin-4-ol
CID 61067988
1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]piperidin-4-amine
CID 104560351
1,3,5-tris[3-(3-ethylhexoxy)propyl]-1,3,5-triazinane
CID 22661655
1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-N-methylpiperidin-4-amine
CID 104560353
4-[4-(2-butoxyethyl)-1,4-diazepan-1-yl]butan-1-amine
CID 61483102
1-[2-(2-decoxyethoxy)ethyl]piperidine
CID 175686195
1-butyl-3-methyl-1,3-diazetidine
CID 54539532
1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3-propan-2-ylazetidin-3-ol
CID 104566099
1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-1,4-diazepane
CID 104560345
3-(bromomethyl)-1-(2-butoxyethyl)pyrrolidine
CID 80691458

Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris(2-butoxyethyl)-1,3,5-triazinane?
The IUPAC name of 1,3,5-tris(2-butoxyethyl)-1,3,5-triazinane (CID 142761173) is 1,3,5-tris(2-butoxyethyl)-1,3,5-triazinane.
What is the SMILES notation for 1,3,5-tris(2-butoxyethyl)-1,3,5-triazinane?
The canonical SMILES for 1,3,5-tris(2-butoxyethyl)-1,3,5-triazinane is CCCCOCCN1CN(CCOCCCC)CN(CCOCCCC)C1.
What is the InChIKey of 1,3,5-tris(2-butoxyethyl)-1,3,5-triazinane?
The InChIKey is PDIQXSRDIHQZFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H45N3O3/c1-4-7-13-25-16-10-22-19-23(11-17-26-14-8-5-2)21-24(20-22)12-18-27-15-9-6-3/h4-21H2,1-3H3.
What are the key properties of 1,3,5-tris(2-butoxyethyl)-1,3,5-triazinane?
1,3,5-tris(2-butoxyethyl)-1,3,5-triazinane has a molecular weight of 387.61 g/mol, XLogP of 3.23, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris(2-butoxyethyl)-1,3,5-triazinane is sourced from PubChem (CID 142761173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).