1-propoxypropan-1-amine;1-propoxypropane;hydrate

C12H31NO3 — CID 88800294

IUPAC1-propoxypropan-1-amine;1-propoxypropane;hydrate
SMILESCCCOC(N)CC.CCCOCCC.O
InChIInChI=1S/C6H15NO.C6H14O.H2O/c1-3-5-8-6(7)4-2;1-3-5-7-6-4-2;/h6H,3-5,7H2,1-2H3;3-6H2,1-2H3;1H2
InChIKeyKGYZDRDACYZGIS-UHFFFAOYSA-N
MW237.38 g/mol
LogP2.11
Rot. Bonds8

About 1-propoxypropan-1-amine;1-propoxypropane;hydrate

1-propoxypropan-1-amine;1-propoxypropane;hydrate (PubChem CID 88800294) has the molecular formula C12H31NO3 and a molecular weight of 237.38 g/mol. Its IUPAC name is 1-propoxypropan-1-amine;1-propoxypropane;hydrate.

Molecular Properties

Compound Name1-propoxypropan-1-amine;1-propoxypropane;hydrate
PubChem CID88800294
Molecular FormulaC12H31NO3
Molecular Weight237.38 g/mol
Exact Mass237.23
IUPAC Name1-propoxypropan-1-amine;1-propoxypropane;hydrate
SMILESCCCOC(N)CC.CCCOCCC.O
InChIInChI=1S/C6H15NO.C6H14O.H2O/c1-3-5-8-6(7)4-2;1-3-5-7-6-4-2;/h6H,3-5,7H2,1-2H3;3-6H2,1-2H3;1H2
InChIKeyKGYZDRDACYZGIS-UHFFFAOYSA-N
XLogP2.11
TPSA75.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.38
LogP ≤ 52.11
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

1-[4-(3-aminopropoxy)butoxy]propan-1-amine
CID 22758954
1-tetradecoxypropan-1-amine;hydrobromide
CID 173193932
2-[2-(2-propan-2-yloxyethoxy)ethoxy]propane;1-[2-(2-propoxyethoxy)ethoxy]propane
CID 162194347
1-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxy]propane
CID 130291288
1-(2-propoxyethoxy)butan-2-amine
CID 63685815
2-(2-propoxyethoxy)propan-1-amine
CID 63686172
(2R,3R,4R,5S)-1,2,3,4,5,6-hexapropoxyhexane
CID 87742557
ethane;propane;1-propoxypropane
CID 143757970
3-methyl-1-propoxypentan-2-amine
CID 79446501
3-methyl-1-propoxypentane
CID 123388243
1-propoxypropan-1-ol;hydrate
CID 174406445
6-methyl-1-propoxyheptan-4-amine
CID 106454535

Frequently Asked Questions

What is the IUPAC name of 1-propoxypropan-1-amine;1-propoxypropane;hydrate?
The IUPAC name of 1-propoxypropan-1-amine;1-propoxypropane;hydrate (CID 88800294) is 1-propoxypropan-1-amine;1-propoxypropane;hydrate.
What is the SMILES notation for 1-propoxypropan-1-amine;1-propoxypropane;hydrate?
The canonical SMILES for 1-propoxypropan-1-amine;1-propoxypropane;hydrate is CCCOC(N)CC.CCCOCCC.O.
What is the InChIKey of 1-propoxypropan-1-amine;1-propoxypropane;hydrate?
The InChIKey is KGYZDRDACYZGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NO.C6H14O.H2O/c1-3-5-8-6(7)4-2;1-3-5-7-6-4-2;/h6H,3-5,7H2,1-2H3;3-6H2,1-2H3;1H2.
What are the key properties of 1-propoxypropan-1-amine;1-propoxypropane;hydrate?
1-propoxypropan-1-amine;1-propoxypropane;hydrate has a molecular weight of 237.38 g/mol, XLogP of 2.11, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propoxypropan-1-amine;1-propoxypropane;hydrate is sourced from PubChem (CID 88800294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).