4,4-dioctadecoxybutan-1-amine

C40H83NO2 — CID 87498240

IUPAC4,4-dioctadecoxybutan-1-amine
SMILESCCCCCCCCCCCCCCCCCCOC(CCCN)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C40H83NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-42-40(36-35-37-41)43-39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h40H,3-39,41H2,1-2H3
InChIKeyVOWWLHVKASXCFJ-UHFFFAOYSA-N
MW610.11 g/mol
LogP13.61
Rot. Bonds39

About 4,4-dioctadecoxybutan-1-amine

4,4-dioctadecoxybutan-1-amine (PubChem CID 87498240) has the molecular formula C40H83NO2 and a molecular weight of 610.11 g/mol. Its IUPAC name is 4,4-dioctadecoxybutan-1-amine.

Molecular Properties

Compound Name4,4-dioctadecoxybutan-1-amine
PubChem CID87498240
Molecular FormulaC40H83NO2
Molecular Weight610.11 g/mol
Exact Mass609.64
IUPAC Name4,4-dioctadecoxybutan-1-amine
SMILESCCCCCCCCCCCCCCCCCCOC(CCCN)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C40H83NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-42-40(36-35-37-41)43-39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h40H,3-39,41H2,1-2H3
InChIKeyVOWWLHVKASXCFJ-UHFFFAOYSA-N
XLogP13.61
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds39
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.11
LogP ≤ 513.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4,4-di(tetradecoxy)butan-1-amine
CID 87630255
4,4-dibutoxybutan-1-amine
CID 173191974
1,1-dibutoxyoctane
CID 54557001
CID 89350423
CID 89350423
6-methyl-1,1-dioctoxyheptane
CID 171428766
1-pentoxybutane-1,4-diamine
CID 141071878
1-(6-chloro-1-heptoxyhexoxy)heptane
CID 165175032
1-(15,15-dioctoxy-1-propoxypentadecoxy)-15,15-dioctoxy-1-propoxypentadecane
CID 175225222
10-bromo-1,1-di(nonoxy)decane
CID 146509943
1-(7-bromo-1-octoxyheptoxy)octane
CID 146464261
1,5-dibutoxy-1-[5-[5-(1,5-dibutoxypentoxy)pentoxy]pentoxy]pentane
CID 175168734
1-(4-methyl-1-nonoxypentoxy)nonane
CID 168756191

Frequently Asked Questions

What is the IUPAC name of 4,4-dioctadecoxybutan-1-amine?
The IUPAC name of 4,4-dioctadecoxybutan-1-amine (CID 87498240) is 4,4-dioctadecoxybutan-1-amine.
What is the SMILES notation for 4,4-dioctadecoxybutan-1-amine?
The canonical SMILES for 4,4-dioctadecoxybutan-1-amine is CCCCCCCCCCCCCCCCCCOC(CCCN)OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 4,4-dioctadecoxybutan-1-amine?
The InChIKey is VOWWLHVKASXCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H83NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-42-40(36-35-37-41)43-39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h40H,3-39,41H2,1-2H3.
What are the key properties of 4,4-dioctadecoxybutan-1-amine?
4,4-dioctadecoxybutan-1-amine has a molecular weight of 610.11 g/mol, XLogP of 13.61, 39 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dioctadecoxybutan-1-amine is sourced from PubChem (CID 87498240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).