2-[2-oxonioethyl(propyl)amino]ethanolate

C7H17NO2 — CID 163446228

IUPAC2-[2-oxonioethyl(propyl)amino]ethanolate
SMILESCCCN(CC[O-])CC[OH2+]
InChIInChI=1S/C7H16NO2/c1-2-3-8(4-6-9)5-7-10/h9H,2-7H2,1H3/q-1/p+1
InChIKeyBCTLFWKBYRFFFJ-UHFFFAOYSA-O
MW147.22 g/mol
LogP-1.22
Rot. Bonds6

About 2-[2-oxonioethyl(propyl)amino]ethanolate

2-[2-oxonioethyl(propyl)amino]ethanolate (PubChem CID 163446228) has the molecular formula C7H17NO2 and a molecular weight of 147.22 g/mol. Its IUPAC name is 2-[2-oxonioethyl(propyl)amino]ethanolate.

Molecular Properties

Compound Name2-[2-oxonioethyl(propyl)amino]ethanolate
PubChem CID163446228
Molecular FormulaC7H17NO2
Molecular Weight147.22 g/mol
Exact Mass147.13
IUPAC Name2-[2-oxonioethyl(propyl)amino]ethanolate
SMILESCCCN(CC[O-])CC[OH2+]
InChIInChI=1S/C7H16NO2/c1-2-3-8(4-6-9)5-7-10/h9H,2-7H2,1H3/q-1/p+1
InChIKeyBCTLFWKBYRFFFJ-UHFFFAOYSA-O
XLogP-1.22
TPSA49.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.22
LogP ≤ 5-1.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

Tripropylamineborane
CID 21315686
N,N-dipropylpropan-1-amine;pentahydrochloride
CID 172789957
N,N-dipropylpropan-1-amine;propane
CID 174574210
2-[2-[bis(2-oxidoethyl)amino]ethyl-(2-oxidoethyl)amino]ethanolate;titanium(4+)
CID 155906116
sodium;N,N-dipropylpropan-1-amine;chloride
CID 175189857
N,N-dipropylpropan-1-amine;propan-1-ol;hydrochloride
CID 173448711
lithium 2-(diethylamino)ethanolate
CID 23694650
N-(2-iodoethyl)-N-propylpropan-1-amine
CID 88928815
N,N-diethylethanamine;N,N-dipropylpropan-1-amine
CID 22257187
copper;N,N,N',N'-tetrapropylethane-1,2-diamine;dibromide
CID 173220545
2-[bis(2-oxidoethyl)amino]ethanolate;molybdenum(4+);hydroxide;hydrate
CID 170843989
copper;N,N,N',N'-tetrapropylethane-1,2-diamine;dichloride
CID 173220390

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxonioethyl(propyl)amino]ethanolate?
The IUPAC name of 2-[2-oxonioethyl(propyl)amino]ethanolate (CID 163446228) is 2-[2-oxonioethyl(propyl)amino]ethanolate.
What is the SMILES notation for 2-[2-oxonioethyl(propyl)amino]ethanolate?
The canonical SMILES for 2-[2-oxonioethyl(propyl)amino]ethanolate is CCCN(CC[O-])CC[OH2+].
What is the InChIKey of 2-[2-oxonioethyl(propyl)amino]ethanolate?
The InChIKey is BCTLFWKBYRFFFJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H16NO2/c1-2-3-8(4-6-9)5-7-10/h9H,2-7H2,1H3/q-1/p+1.
What are the key properties of 2-[2-oxonioethyl(propyl)amino]ethanolate?
2-[2-oxonioethyl(propyl)amino]ethanolate has a molecular weight of 147.22 g/mol, XLogP of -1.22, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxonioethyl(propyl)amino]ethanolate is sourced from PubChem (CID 163446228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).