2-[(3-cyclopentylpropylamino)methyl]-2-methylpropane-1,3-diol

C13H27NO2 — CID 106010506

IUPAC2-[(3-cyclopentylpropylamino)methyl]-2-methylpropane-1,3-diol
SMILESCC(CO)(CO)CNCCCC1CCCC1
InChIInChI=1S/C13H27NO2/c1-13(10-15,11-16)9-14-8-4-7-12-5-2-3-6-12/h12,14-16H,2-11H2,1H3
InChIKeyASOHDDNMOXTTEB-UHFFFAOYSA-N
MW229.36 g/mol
LogP1.54
Rot. Bonds8

About 2-[(3-cyclopentylpropylamino)methyl]-2-methylpropane-1,3-diol

2-[(3-cyclopentylpropylamino)methyl]-2-methylpropane-1,3-diol (PubChem CID 106010506) has the molecular formula C13H27NO2 and a molecular weight of 229.36 g/mol. Its IUPAC name is 2-[(3-cyclopentylpropylamino)methyl]-2-methylpropane-1,3-diol.

Molecular Properties

Compound Name2-[(3-cyclopentylpropylamino)methyl]-2-methylpropane-1,3-diol
PubChem CID106010506
Molecular FormulaC13H27NO2
Molecular Weight229.36 g/mol
Exact Mass229.20
IUPAC Name2-[(3-cyclopentylpropylamino)methyl]-2-methylpropane-1,3-diol
SMILESCC(CO)(CO)CNCCCC1CCCC1
InChIInChI=1S/C13H27NO2/c1-13(10-15,11-16)9-14-8-4-7-12-5-2-3-6-12/h12,14-16H,2-11H2,1H3
InChIKeyASOHDDNMOXTTEB-UHFFFAOYSA-N
XLogP1.54
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.36
LogP ≤ 51.54
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 2-[(3-cyclopentylpropylamino)methyl]-2-methylpropane-1,3-diol?
The IUPAC name of 2-[(3-cyclopentylpropylamino)methyl]-2-methylpropane-1,3-diol (CID 106010506) is 2-[(3-cyclopentylpropylamino)methyl]-2-methylpropane-1,3-diol.
What is the SMILES notation for 2-[(3-cyclopentylpropylamino)methyl]-2-methylpropane-1,3-diol?
The canonical SMILES for 2-[(3-cyclopentylpropylamino)methyl]-2-methylpropane-1,3-diol is CC(CO)(CO)CNCCCC1CCCC1.
What is the InChIKey of 2-[(3-cyclopentylpropylamino)methyl]-2-methylpropane-1,3-diol?
The InChIKey is ASOHDDNMOXTTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2/c1-13(10-15,11-16)9-14-8-4-7-12-5-2-3-6-12/h12,14-16H,2-11H2,1H3.
What are the key properties of 2-[(3-cyclopentylpropylamino)methyl]-2-methylpropane-1,3-diol?
2-[(3-cyclopentylpropylamino)methyl]-2-methylpropane-1,3-diol has a molecular weight of 229.36 g/mol, XLogP of 1.54, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyclopentylpropylamino)methyl]-2-methylpropane-1,3-diol is sourced from PubChem (CID 106010506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).