1,4-dipropoxybutane;N-methylpentadecan-1-amine

C26H57NO2 — CID 161325834

IUPAC1,4-dipropoxybutane;N-methylpentadecan-1-amine
SMILESCCCCCCCCCCCCCCCNC.CCCOCCCCOCCC
InChIInChI=1S/C16H35N.C10H22O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-2;1-3-7-11-9-5-6-10-12-8-4-2/h17H,3-16H2,1-2H3;3-10H2,1-2H3
InChIKeyVKTHWSIIBRQZIX-UHFFFAOYSA-N
MW415.75 g/mol
LogP7.92
Rot. Bonds23

About 1,4-dipropoxybutane;N-methylpentadecan-1-amine

1,4-dipropoxybutane;N-methylpentadecan-1-amine (PubChem CID 161325834) has the molecular formula C26H57NO2 and a molecular weight of 415.75 g/mol. Its IUPAC name is 1,4-dipropoxybutane;N-methylpentadecan-1-amine.

Molecular Properties

Compound Name1,4-dipropoxybutane;N-methylpentadecan-1-amine
PubChem CID161325834
Molecular FormulaC26H57NO2
Molecular Weight415.75 g/mol
Exact Mass415.44
IUPAC Name1,4-dipropoxybutane;N-methylpentadecan-1-amine
SMILESCCCCCCCCCCCCCCCNC.CCCOCCCCOCCC
InChIInChI=1S/C16H35N.C10H22O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-2;1-3-7-11-9-5-6-10-12-8-4-2/h17H,3-16H2,1-2H3;3-10H2,1-2H3
InChIKeyVKTHWSIIBRQZIX-UHFFFAOYSA-N
XLogP7.92
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.75
LogP ≤ 57.92
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-(6-hexoxyhexoxy)-N-methylbutan-1-amine
CID 164959438
N-methyl-4-[2-(2-propoxyethoxy)ethoxy]butan-1-amine
CID 155331327
N-methyl-2-octadecoxyethanamine
CID 175550654
2-decoxy-N-methylethanamine
CID 62337581
N-methyl-3-propoxypropan-1-amine;molecular hydrogen
CID 156802558
azane;1-propoxyoctane
CID 88631627
N-methyltriacontan-1-amine
CID 19840895
1-butoxybutane;1-octadecoxyoctadecane
CID 174669460
1-butoxydotriacontane
CID 91693232
CID 159860963
CID 159860963
pentane;1-propoxypentane
CID 174500651
1-decoxydocosane
CID 87077677

Frequently Asked Questions

What is the IUPAC name of 1,4-dipropoxybutane;N-methylpentadecan-1-amine?
The IUPAC name of 1,4-dipropoxybutane;N-methylpentadecan-1-amine (CID 161325834) is 1,4-dipropoxybutane;N-methylpentadecan-1-amine.
What is the SMILES notation for 1,4-dipropoxybutane;N-methylpentadecan-1-amine?
The canonical SMILES for 1,4-dipropoxybutane;N-methylpentadecan-1-amine is CCCCCCCCCCCCCCCNC.CCCOCCCCOCCC.
What is the InChIKey of 1,4-dipropoxybutane;N-methylpentadecan-1-amine?
The InChIKey is VKTHWSIIBRQZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35N.C10H22O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-2;1-3-7-11-9-5-6-10-12-8-4-2/h17H,3-16H2,1-2H3;3-10H2,1-2H3.
What are the key properties of 1,4-dipropoxybutane;N-methylpentadecan-1-amine?
1,4-dipropoxybutane;N-methylpentadecan-1-amine has a molecular weight of 415.75 g/mol, XLogP of 7.92, 23 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dipropoxybutane;N-methylpentadecan-1-amine is sourced from PubChem (CID 161325834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).