N-[3-(aminomethyl)pentan-3-yl]-2-but-3-enoxypropanamide

C13H26N2O2 — CID 119572026

IUPACN-[3-(aminomethyl)pentan-3-yl]-2-but-3-enoxypropanamide
SMILESC=CCCOC(C)C(=O)NC(CC)(CC)CN
InChIInChI=1S/C13H26N2O2/c1-5-8-9-17-11(4)12(16)15-13(6-2,7-3)10-14/h5,11H,1,6-10,14H2,2-4H3,(H,15,16)
InChIKeyLGEKBBSHGYLUQK-UHFFFAOYSA-N
MW242.36 g/mol
LogP1.60
Rot. Bonds9

About N-[3-(aminomethyl)pentan-3-yl]-2-but-3-enoxypropanamide

N-[3-(aminomethyl)pentan-3-yl]-2-but-3-enoxypropanamide (PubChem CID 119572026) has the molecular formula C13H26N2O2 and a molecular weight of 242.36 g/mol. Its IUPAC name is N-[3-(aminomethyl)pentan-3-yl]-2-but-3-enoxypropanamide.

Molecular Properties

Compound NameN-[3-(aminomethyl)pentan-3-yl]-2-but-3-enoxypropanamide
PubChem CID119572026
Molecular FormulaC13H26N2O2
Molecular Weight242.36 g/mol
Exact Mass242.20
IUPAC NameN-[3-(aminomethyl)pentan-3-yl]-2-but-3-enoxypropanamide
SMILESC=CCCOC(C)C(=O)NC(CC)(CC)CN
InChIInChI=1S/C13H26N2O2/c1-5-8-9-17-11(4)12(16)15-13(6-2,7-3)10-14/h5,11H,1,6-10,14H2,2-4H3,(H,15,16)
InChIKeyLGEKBBSHGYLUQK-UHFFFAOYSA-N
XLogP1.60
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-2-but-3-enoxypropanamide?
The IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-2-but-3-enoxypropanamide (CID 119572026) is N-[3-(aminomethyl)pentan-3-yl]-2-but-3-enoxypropanamide.
What is the SMILES notation for N-[3-(aminomethyl)pentan-3-yl]-2-but-3-enoxypropanamide?
The canonical SMILES for N-[3-(aminomethyl)pentan-3-yl]-2-but-3-enoxypropanamide is C=CCCOC(C)C(=O)NC(CC)(CC)CN.
What is the InChIKey of N-[3-(aminomethyl)pentan-3-yl]-2-but-3-enoxypropanamide?
The InChIKey is LGEKBBSHGYLUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2/c1-5-8-9-17-11(4)12(16)15-13(6-2,7-3)10-14/h5,11H,1,6-10,14H2,2-4H3,(H,15,16).
What are the key properties of N-[3-(aminomethyl)pentan-3-yl]-2-but-3-enoxypropanamide?
N-[3-(aminomethyl)pentan-3-yl]-2-but-3-enoxypropanamide has a molecular weight of 242.36 g/mol, XLogP of 1.60, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)pentan-3-yl]-2-but-3-enoxypropanamide is sourced from PubChem (CID 119572026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).