N-tert-butyl-3-[(3-methylfuran-2-yl)methylamino]propanamide

C13H22N2O2 — CID 113243125

IUPACN-tert-butyl-3-[(3-methylfuran-2-yl)methylamino]propanamide
SMILESCc1ccoc1CNCCC(=O)NC(C)(C)C
InChIInChI=1S/C13H22N2O2/c1-10-6-8-17-11(10)9-14-7-5-12(16)15-13(2,3)4/h6,8,14H,5,7,9H2,1-4H3,(H,15,16)
InChIKeyHYQLKMFOOCAYMU-UHFFFAOYSA-N
MW238.33 g/mol
LogP1.98
Rot. Bonds5

About N-tert-butyl-3-[(3-methylfuran-2-yl)methylamino]propanamide

N-tert-butyl-3-[(3-methylfuran-2-yl)methylamino]propanamide (PubChem CID 113243125) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is N-tert-butyl-3-[(3-methylfuran-2-yl)methylamino]propanamide.

Molecular Properties

Compound NameN-tert-butyl-3-[(3-methylfuran-2-yl)methylamino]propanamide
PubChem CID113243125
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC NameN-tert-butyl-3-[(3-methylfuran-2-yl)methylamino]propanamide
SMILESCc1ccoc1CNCCC(=O)NC(C)(C)C
InChIInChI=1S/C13H22N2O2/c1-10-6-8-17-11(10)9-14-7-5-12(16)15-13(2,3)4/h6,8,14H,5,7,9H2,1-4H3,(H,15,16)
InChIKeyHYQLKMFOOCAYMU-UHFFFAOYSA-N
XLogP1.98
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[(3-methylfuran-2-yl)methylamino]propanamide?
The IUPAC name of N-tert-butyl-3-[(3-methylfuran-2-yl)methylamino]propanamide (CID 113243125) is N-tert-butyl-3-[(3-methylfuran-2-yl)methylamino]propanamide.
What is the SMILES notation for N-tert-butyl-3-[(3-methylfuran-2-yl)methylamino]propanamide?
The canonical SMILES for N-tert-butyl-3-[(3-methylfuran-2-yl)methylamino]propanamide is Cc1ccoc1CNCCC(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-3-[(3-methylfuran-2-yl)methylamino]propanamide?
The InChIKey is HYQLKMFOOCAYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-10-6-8-17-11(10)9-14-7-5-12(16)15-13(2,3)4/h6,8,14H,5,7,9H2,1-4H3,(H,15,16).
What are the key properties of N-tert-butyl-3-[(3-methylfuran-2-yl)methylamino]propanamide?
N-tert-butyl-3-[(3-methylfuran-2-yl)methylamino]propanamide has a molecular weight of 238.33 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[(3-methylfuran-2-yl)methylamino]propanamide is sourced from PubChem (CID 113243125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).