3-(heptylamino)propane-1,2-diol

C10H23NO2 — CID 65440266

IUPAC3-(heptylamino)propane-1,2-diol
SMILESCCCCCCCNCC(O)CO
InChIInChI=1S/C10H23NO2/c1-2-3-4-5-6-7-11-8-10(13)9-12/h10-13H,2-9H2,1H3
InChIKeyQCLMQNXZWDTCDF-UHFFFAOYSA-N
MW189.30 g/mol
LogP0.90
Rot. Bonds9

About 3-(heptylamino)propane-1,2-diol

3-(heptylamino)propane-1,2-diol (PubChem CID 65440266) has the molecular formula C10H23NO2 and a molecular weight of 189.30 g/mol. Its IUPAC name is 3-(heptylamino)propane-1,2-diol.

Molecular Properties

Compound Name3-(heptylamino)propane-1,2-diol
PubChem CID65440266
Molecular FormulaC10H23NO2
Molecular Weight189.30 g/mol
Exact Mass189.17
IUPAC Name3-(heptylamino)propane-1,2-diol
SMILESCCCCCCCNCC(O)CO
InChIInChI=1S/C10H23NO2/c1-2-3-4-5-6-7-11-8-10(13)9-12/h10-13H,2-9H2,1H3
InChIKeyQCLMQNXZWDTCDF-UHFFFAOYSA-N
XLogP0.90
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.30
LogP ≤ 50.90
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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Frequently Asked Questions

What is the IUPAC name of 3-(heptylamino)propane-1,2-diol?
The IUPAC name of 3-(heptylamino)propane-1,2-diol (CID 65440266) is 3-(heptylamino)propane-1,2-diol.
What is the SMILES notation for 3-(heptylamino)propane-1,2-diol?
The canonical SMILES for 3-(heptylamino)propane-1,2-diol is CCCCCCCNCC(O)CO.
What is the InChIKey of 3-(heptylamino)propane-1,2-diol?
The InChIKey is QCLMQNXZWDTCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H23NO2/c1-2-3-4-5-6-7-11-8-10(13)9-12/h10-13H,2-9H2,1H3.
What are the key properties of 3-(heptylamino)propane-1,2-diol?
3-(heptylamino)propane-1,2-diol has a molecular weight of 189.30 g/mol, XLogP of 0.90, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(heptylamino)propane-1,2-diol is sourced from PubChem (CID 65440266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).