N,N-bis(1-hydroxyethyl)prop-2-en-1-amine oxide

C7H15NO3 — CID 87329967

IUPACN,N-bis(1-hydroxyethyl)prop-2-en-1-amine oxide
SMILESC=CC[N+]([O-])(C(C)O)C(C)O
InChIInChI=1S/C7H15NO3/c1-4-5-8(11,6(2)9)7(3)10/h4,6-7,9-10H,1,5H2,2-3H3
InChIKeyUQJLOSJGXHDVHS-UHFFFAOYSA-N
MW161.20 g/mol
LogP0.16
Rot. Bonds4

About N,N-bis(1-hydroxyethyl)prop-2-en-1-amine oxide

N,N-bis(1-hydroxyethyl)prop-2-en-1-amine oxide (PubChem CID 87329967) has the molecular formula C7H15NO3 and a molecular weight of 161.20 g/mol. Its IUPAC name is N,N-bis(1-hydroxyethyl)prop-2-en-1-amine oxide.

Molecular Properties

Compound NameN,N-bis(1-hydroxyethyl)prop-2-en-1-amine oxide
PubChem CID87329967
Molecular FormulaC7H15NO3
Molecular Weight161.20 g/mol
Exact Mass161.11
IUPAC NameN,N-bis(1-hydroxyethyl)prop-2-en-1-amine oxide
SMILESC=CC[N+]([O-])(C(C)O)C(C)O
InChIInChI=1S/C7H15NO3/c1-4-5-8(11,6(2)9)7(3)10/h4,6-7,9-10H,1,5H2,2-3H3
InChIKeyUQJLOSJGXHDVHS-UHFFFAOYSA-N
XLogP0.16
TPSA63.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.20
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-bis(1-hydroxyethyl)prop-2-en-1-amine oxide?
The IUPAC name of N,N-bis(1-hydroxyethyl)prop-2-en-1-amine oxide (CID 87329967) is N,N-bis(1-hydroxyethyl)prop-2-en-1-amine oxide.
What is the SMILES notation for N,N-bis(1-hydroxyethyl)prop-2-en-1-amine oxide?
The canonical SMILES for N,N-bis(1-hydroxyethyl)prop-2-en-1-amine oxide is C=CC[N+]([O-])(C(C)O)C(C)O.
What is the InChIKey of N,N-bis(1-hydroxyethyl)prop-2-en-1-amine oxide?
The InChIKey is UQJLOSJGXHDVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO3/c1-4-5-8(11,6(2)9)7(3)10/h4,6-7,9-10H,1,5H2,2-3H3.
What are the key properties of N,N-bis(1-hydroxyethyl)prop-2-en-1-amine oxide?
N,N-bis(1-hydroxyethyl)prop-2-en-1-amine oxide has a molecular weight of 161.20 g/mol, XLogP of 0.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(1-hydroxyethyl)prop-2-en-1-amine oxide is sourced from PubChem (CID 87329967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).