N-[3-(dimethylamino)-3-hydroxypropyl]prop-2-enamide

C8H16N2O2 — CID 88608729

IUPACN-[3-(dimethylamino)-3-hydroxypropyl]prop-2-enamide
SMILESC=CC(=O)NCCC(O)N(C)C
InChIInChI=1S/C8H16N2O2/c1-4-7(11)9-6-5-8(12)10(2)3/h4,8,12H,1,5-6H2,2-3H3,(H,9,11)
InChIKeyIBSSOZDEIVPPQY-UHFFFAOYSA-N
MW172.23 g/mol
LogP-0.44
Rot. Bonds5

About N-[3-(dimethylamino)-3-hydroxypropyl]prop-2-enamide

N-[3-(dimethylamino)-3-hydroxypropyl]prop-2-enamide (PubChem CID 88608729) has the molecular formula C8H16N2O2 and a molecular weight of 172.23 g/mol. Its IUPAC name is N-[3-(dimethylamino)-3-hydroxypropyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)-3-hydroxypropyl]prop-2-enamide
PubChem CID88608729
Molecular FormulaC8H16N2O2
Molecular Weight172.23 g/mol
Exact Mass172.12
IUPAC NameN-[3-(dimethylamino)-3-hydroxypropyl]prop-2-enamide
SMILESC=CC(=O)NCCC(O)N(C)C
InChIInChI=1S/C8H16N2O2/c1-4-7(11)9-6-5-8(12)10(2)3/h4,8,12H,1,5-6H2,2-3H3,(H,9,11)
InChIKeyIBSSOZDEIVPPQY-UHFFFAOYSA-N
XLogP-0.44
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 5-0.44
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)-3-hydroxypropyl]prop-2-enamide?
The IUPAC name of N-[3-(dimethylamino)-3-hydroxypropyl]prop-2-enamide (CID 88608729) is N-[3-(dimethylamino)-3-hydroxypropyl]prop-2-enamide.
What is the SMILES notation for N-[3-(dimethylamino)-3-hydroxypropyl]prop-2-enamide?
The canonical SMILES for N-[3-(dimethylamino)-3-hydroxypropyl]prop-2-enamide is C=CC(=O)NCCC(O)N(C)C.
What is the InChIKey of N-[3-(dimethylamino)-3-hydroxypropyl]prop-2-enamide?
The InChIKey is IBSSOZDEIVPPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O2/c1-4-7(11)9-6-5-8(12)10(2)3/h4,8,12H,1,5-6H2,2-3H3,(H,9,11).
What are the key properties of N-[3-(dimethylamino)-3-hydroxypropyl]prop-2-enamide?
N-[3-(dimethylamino)-3-hydroxypropyl]prop-2-enamide has a molecular weight of 172.23 g/mol, XLogP of -0.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)-3-hydroxypropyl]prop-2-enamide is sourced from PubChem (CID 88608729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).