2-[1-hydroxyethyl-[1-(prop-2-enylamino)propyl]amino]acetic acid

C10H20N2O3 — CID 87059681

IUPAC2-[1-hydroxyethyl-[1-(prop-2-enylamino)propyl]amino]acetic acid
SMILESC=CCNC(CC)N(CC(=O)O)C(C)O
InChIInChI=1S/C10H20N2O3/c1-4-6-11-9(5-2)12(8(3)13)7-10(14)15/h4,8-9,11,13H,1,5-7H2,2-3H3,(H,14,15)
InChIKeyBWEJLAHTTKMDAP-UHFFFAOYSA-N
MW216.28 g/mol
LogP0.22
Rot. Bonds8

About 2-[1-hydroxyethyl-[1-(prop-2-enylamino)propyl]amino]acetic acid

2-[1-hydroxyethyl-[1-(prop-2-enylamino)propyl]amino]acetic acid (PubChem CID 87059681) has the molecular formula C10H20N2O3 and a molecular weight of 216.28 g/mol. Its IUPAC name is 2-[1-hydroxyethyl-[1-(prop-2-enylamino)propyl]amino]acetic acid.

Molecular Properties

Compound Name2-[1-hydroxyethyl-[1-(prop-2-enylamino)propyl]amino]acetic acid
PubChem CID87059681
Molecular FormulaC10H20N2O3
Molecular Weight216.28 g/mol
Exact Mass216.15
IUPAC Name2-[1-hydroxyethyl-[1-(prop-2-enylamino)propyl]amino]acetic acid
SMILESC=CCNC(CC)N(CC(=O)O)C(C)O
InChIInChI=1S/C10H20N2O3/c1-4-6-11-9(5-2)12(8(3)13)7-10(14)15/h4,8-9,11,13H,1,5-7H2,2-3H3,(H,14,15)
InChIKeyBWEJLAHTTKMDAP-UHFFFAOYSA-N
XLogP0.22
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 2-[1-hydroxyethyl-[1-(prop-2-enylamino)propyl]amino]acetic acid?
The IUPAC name of 2-[1-hydroxyethyl-[1-(prop-2-enylamino)propyl]amino]acetic acid (CID 87059681) is 2-[1-hydroxyethyl-[1-(prop-2-enylamino)propyl]amino]acetic acid.
What is the SMILES notation for 2-[1-hydroxyethyl-[1-(prop-2-enylamino)propyl]amino]acetic acid?
The canonical SMILES for 2-[1-hydroxyethyl-[1-(prop-2-enylamino)propyl]amino]acetic acid is C=CCNC(CC)N(CC(=O)O)C(C)O.
What is the InChIKey of 2-[1-hydroxyethyl-[1-(prop-2-enylamino)propyl]amino]acetic acid?
The InChIKey is BWEJLAHTTKMDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O3/c1-4-6-11-9(5-2)12(8(3)13)7-10(14)15/h4,8-9,11,13H,1,5-7H2,2-3H3,(H,14,15).
What are the key properties of 2-[1-hydroxyethyl-[1-(prop-2-enylamino)propyl]amino]acetic acid?
2-[1-hydroxyethyl-[1-(prop-2-enylamino)propyl]amino]acetic acid has a molecular weight of 216.28 g/mol, XLogP of 0.22, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-hydroxyethyl-[1-(prop-2-enylamino)propyl]amino]acetic acid is sourced from PubChem (CID 87059681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).