3-amino-1-pentoxy-1-(prop-2-enylamino)propan-2-ol

C11H24N2O2 — CID 88751527

IUPAC3-amino-1-pentoxy-1-(prop-2-enylamino)propan-2-ol
SMILESC=CCNC(OCCCCC)C(O)CN
InChIInChI=1S/C11H24N2O2/c1-3-5-6-8-15-11(10(14)9-12)13-7-4-2/h4,10-11,13-14H,2-3,5-9,12H2,1H3
InChIKeyIJMIBZAUIPUHCL-UHFFFAOYSA-N
MW216.32 g/mol
LogP0.61
Rot. Bonds10

About 3-amino-1-pentoxy-1-(prop-2-enylamino)propan-2-ol

3-amino-1-pentoxy-1-(prop-2-enylamino)propan-2-ol (PubChem CID 88751527) has the molecular formula C11H24N2O2 and a molecular weight of 216.32 g/mol. Its IUPAC name is 3-amino-1-pentoxy-1-(prop-2-enylamino)propan-2-ol.

Molecular Properties

Compound Name3-amino-1-pentoxy-1-(prop-2-enylamino)propan-2-ol
PubChem CID88751527
Molecular FormulaC11H24N2O2
Molecular Weight216.32 g/mol
Exact Mass216.18
IUPAC Name3-amino-1-pentoxy-1-(prop-2-enylamino)propan-2-ol
SMILESC=CCNC(OCCCCC)C(O)CN
InChIInChI=1S/C11H24N2O2/c1-3-5-6-8-15-11(10(14)9-12)13-7-4-2/h4,10-11,13-14H,2-3,5-9,12H2,1H3
InChIKeyIJMIBZAUIPUHCL-UHFFFAOYSA-N
XLogP0.61
TPSA67.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-pentoxy-1-(prop-2-enylamino)propan-2-ol?
The IUPAC name of 3-amino-1-pentoxy-1-(prop-2-enylamino)propan-2-ol (CID 88751527) is 3-amino-1-pentoxy-1-(prop-2-enylamino)propan-2-ol.
What is the SMILES notation for 3-amino-1-pentoxy-1-(prop-2-enylamino)propan-2-ol?
The canonical SMILES for 3-amino-1-pentoxy-1-(prop-2-enylamino)propan-2-ol is C=CCNC(OCCCCC)C(O)CN.
What is the InChIKey of 3-amino-1-pentoxy-1-(prop-2-enylamino)propan-2-ol?
The InChIKey is IJMIBZAUIPUHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N2O2/c1-3-5-6-8-15-11(10(14)9-12)13-7-4-2/h4,10-11,13-14H,2-3,5-9,12H2,1H3.
What are the key properties of 3-amino-1-pentoxy-1-(prop-2-enylamino)propan-2-ol?
3-amino-1-pentoxy-1-(prop-2-enylamino)propan-2-ol has a molecular weight of 216.32 g/mol, XLogP of 0.61, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-pentoxy-1-(prop-2-enylamino)propan-2-ol is sourced from PubChem (CID 88751527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).