N-[3-hydroxy-3-(pentan-3-ylamino)propyl]-2-methylprop-2-enamide

C12H24N2O2 — CID 18947363

IUPACN-[3-hydroxy-3-(pentan-3-ylamino)propyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NCCC(O)NC(CC)CC
InChIInChI=1S/C12H24N2O2/c1-5-10(6-2)14-11(15)7-8-13-12(16)9(3)4/h10-11,14-15H,3,5-8H2,1-2,4H3,(H,13,16)
InChIKeyQSEJUHWCCGYTTI-UHFFFAOYSA-N
MW228.34 g/mol
LogP1.17
Rot. Bonds8

About N-[3-hydroxy-3-(pentan-3-ylamino)propyl]-2-methylprop-2-enamide

N-[3-hydroxy-3-(pentan-3-ylamino)propyl]-2-methylprop-2-enamide (PubChem CID 18947363) has the molecular formula C12H24N2O2 and a molecular weight of 228.34 g/mol. Its IUPAC name is N-[3-hydroxy-3-(pentan-3-ylamino)propyl]-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-[3-hydroxy-3-(pentan-3-ylamino)propyl]-2-methylprop-2-enamide
PubChem CID18947363
Molecular FormulaC12H24N2O2
Molecular Weight228.34 g/mol
Exact Mass228.18
IUPAC NameN-[3-hydroxy-3-(pentan-3-ylamino)propyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NCCC(O)NC(CC)CC
InChIInChI=1S/C12H24N2O2/c1-5-10(6-2)14-11(15)7-8-13-12(16)9(3)4/h10-11,14-15H,3,5-8H2,1-2,4H3,(H,13,16)
InChIKeyQSEJUHWCCGYTTI-UHFFFAOYSA-N
XLogP1.17
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 51.17
H-Bond Donors ≤ 53
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-hydroxy-3-(pentan-3-ylamino)propyl]-2-methylprop-2-enamide?
The IUPAC name of N-[3-hydroxy-3-(pentan-3-ylamino)propyl]-2-methylprop-2-enamide (CID 18947363) is N-[3-hydroxy-3-(pentan-3-ylamino)propyl]-2-methylprop-2-enamide.
What is the SMILES notation for N-[3-hydroxy-3-(pentan-3-ylamino)propyl]-2-methylprop-2-enamide?
The canonical SMILES for N-[3-hydroxy-3-(pentan-3-ylamino)propyl]-2-methylprop-2-enamide is C=C(C)C(=O)NCCC(O)NC(CC)CC.
What is the InChIKey of N-[3-hydroxy-3-(pentan-3-ylamino)propyl]-2-methylprop-2-enamide?
The InChIKey is QSEJUHWCCGYTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2/c1-5-10(6-2)14-11(15)7-8-13-12(16)9(3)4/h10-11,14-15H,3,5-8H2,1-2,4H3,(H,13,16).
What are the key properties of N-[3-hydroxy-3-(pentan-3-ylamino)propyl]-2-methylprop-2-enamide?
N-[3-hydroxy-3-(pentan-3-ylamino)propyl]-2-methylprop-2-enamide has a molecular weight of 228.34 g/mol, XLogP of 1.17, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-hydroxy-3-(pentan-3-ylamino)propyl]-2-methylprop-2-enamide is sourced from PubChem (CID 18947363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).