propane-1,3-diol;N-propylpropan-1-amine

C9H23NO2 — CID 87073043

IUPACpropane-1,3-diol;N-propylpropan-1-amine
SMILESCCCNCCC.OCCCO
InChIInChI=1S/C6H15N.C3H8O2/c1-3-5-7-6-4-2;4-2-1-3-5/h7H,3-6H2,1-2H3;4-5H,1-3H2
InChIKeyAKNQYIXNIUXHFU-UHFFFAOYSA-N
MW177.29 g/mol
LogP0.76
Rot. Bonds6

About propane-1,3-diol;N-propylpropan-1-amine

propane-1,3-diol;N-propylpropan-1-amine (PubChem CID 87073043) has the molecular formula C9H23NO2 and a molecular weight of 177.29 g/mol. Its IUPAC name is propane-1,3-diol;N-propylpropan-1-amine.

Molecular Properties

Compound Namepropane-1,3-diol;N-propylpropan-1-amine
PubChem CID87073043
Molecular FormulaC9H23NO2
Molecular Weight177.29 g/mol
Exact Mass177.17
IUPAC Namepropane-1,3-diol;N-propylpropan-1-amine
SMILESCCCNCCC.OCCCO
InChIInChI=1S/C6H15N.C3H8O2/c1-3-5-7-6-4-2;4-2-1-3-5/h7H,3-6H2,1-2H3;4-5H,1-3H2
InChIKeyAKNQYIXNIUXHFU-UHFFFAOYSA-N
XLogP0.76
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;propane;propan-1-ol;N-propylpropan-1-amine
CID 143703279
2-(propylamino)ethanol;hydrobromide
CID 175488073
4-[2-(propylamino)ethoxy]butan-1-ol
CID 106937948
N-butylbutan-1-amine;propan-1-ol
CID 174657089
8-(undecylamino)octan-1-ol
CID 139305047
dodecan-1-ol;2-(2-hydroxyethylamino)ethanol
CID 174424821
N-[2-(propylamino)ethyl]-N'-[2-[2-[2-[3-[2-(propylamino)ethylamino]propylamino]ethylamino]ethylamino]ethyl]propane-1,3-diamine
CID 21145819
4-(octylamino)butan-1-ol;hydrochloride
CID 71413305
azane;N-propylpropan-1-amine;trihydrochloride
CID 173212322
2-[ethyl-[3-(propylamino)propyl]amino]ethanol
CID 61387164
2-[propyl-[3-(propylamino)propyl]amino]ethanol
CID 61424800
N,N'-dipropylicosane-1,20-diamine;dihydrobromide
CID 173263708

Frequently Asked Questions

What is the IUPAC name of propane-1,3-diol;N-propylpropan-1-amine?
The IUPAC name of propane-1,3-diol;N-propylpropan-1-amine (CID 87073043) is propane-1,3-diol;N-propylpropan-1-amine.
What is the SMILES notation for propane-1,3-diol;N-propylpropan-1-amine?
The canonical SMILES for propane-1,3-diol;N-propylpropan-1-amine is CCCNCCC.OCCCO.
What is the InChIKey of propane-1,3-diol;N-propylpropan-1-amine?
The InChIKey is AKNQYIXNIUXHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N.C3H8O2/c1-3-5-7-6-4-2;4-2-1-3-5/h7H,3-6H2,1-2H3;4-5H,1-3H2.
What are the key properties of propane-1,3-diol;N-propylpropan-1-amine?
propane-1,3-diol;N-propylpropan-1-amine has a molecular weight of 177.29 g/mol, XLogP of 0.76, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propane-1,3-diol;N-propylpropan-1-amine is sourced from PubChem (CID 87073043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).