4-[3-[(1R)-1-aminoethyl]phenoxy]-N-methylbutanamide

C13H20N2O2 — CID 78953849

IUPAC4-[3-[(1R)-1-aminoethyl]phenoxy]-N-methylbutanamide
SMILESCNC(=O)CCCOc1cccc([C@@H](C)N)c1
InChIInChI=1S/C13H20N2O2/c1-10(14)11-5-3-6-12(9-11)17-8-4-7-13(16)15-2/h3,5-6,9-10H,4,7-8,14H2,1-2H3,(H,15,16)/t10-/m1/s1
InChIKeyUANRIAIDAWDZJD-SNVBAGLBSA-N
MW236.31 g/mol
LogP1.61
Rot. Bonds6

About 4-[3-[(1R)-1-aminoethyl]phenoxy]-N-methylbutanamide

4-[3-[(1R)-1-aminoethyl]phenoxy]-N-methylbutanamide (PubChem CID 78953849) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 4-[3-[(1R)-1-aminoethyl]phenoxy]-N-methylbutanamide.

Molecular Properties

Compound Name4-[3-[(1R)-1-aminoethyl]phenoxy]-N-methylbutanamide
PubChem CID78953849
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name4-[3-[(1R)-1-aminoethyl]phenoxy]-N-methylbutanamide
SMILESCNC(=O)CCCOc1cccc([C@@H](C)N)c1
InChIInChI=1S/C13H20N2O2/c1-10(14)11-5-3-6-12(9-11)17-8-4-7-13(16)15-2/h3,5-6,9-10H,4,7-8,14H2,1-2H3,(H,15,16)/t10-/m1/s1
InChIKeyUANRIAIDAWDZJD-SNVBAGLBSA-N
XLogP1.61
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[3-[(1R)-1-aminoethyl]phenoxy]-N-methylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[3-(1-aminoethyl)phenoxy]butanoate
CID 60879024
3-[3-[(1R)-1-aminoethyl]phenoxy]-N-propan-2-ylpropanamide
CID 55190813
3-[3-[(1R)-1-hydroxyethyl]phenoxy]-N-methylpropanamide
CID 63365492
methyl 4-[2-[2-[6-[3-[(1S)-1-aminoethyl]phenoxy]hexoxy]ethoxy]ethoxy]butanoate
CID 164593088
N-[3-[3-(1-aminoethyl)phenoxy]propyl]acetamide
CID 20567171
4-[3-(aminomethyl)phenoxy]-N-methylbutanamide
CID 63892226
3-[3-[(1S)-1-aminoethyl]phenoxy]-N-cyclopropylpropanamide
CID 63367378
(1S)-1-[3-(2-fluoroethoxy)phenyl]ethanamine
CID 80698499
3-[4-(methylamino)-4-oxobutoxy]benzoic acid
CID 63891368
1-[3-(4-methoxybutoxy)phenyl]ethanamine
CID 104646853
(1R)-1-[3-(4-methoxybutoxy)phenyl]ethanamine
CID 104647096
3-[3-(1-aminoethyl)phenyl]sulfanyl-N-methylpropanamide
CID 64662146

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(1R)-1-aminoethyl]phenoxy]-N-methylbutanamide?
The IUPAC name of 4-[3-[(1R)-1-aminoethyl]phenoxy]-N-methylbutanamide (CID 78953849) is 4-[3-[(1R)-1-aminoethyl]phenoxy]-N-methylbutanamide.
What is the SMILES notation for 4-[3-[(1R)-1-aminoethyl]phenoxy]-N-methylbutanamide?
The canonical SMILES for 4-[3-[(1R)-1-aminoethyl]phenoxy]-N-methylbutanamide is CNC(=O)CCCOc1cccc([C@@H](C)N)c1.
What is the InChIKey of 4-[3-[(1R)-1-aminoethyl]phenoxy]-N-methylbutanamide?
The InChIKey is UANRIAIDAWDZJD-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-10(14)11-5-3-6-12(9-11)17-8-4-7-13(16)15-2/h3,5-6,9-10H,4,7-8,14H2,1-2H3,(H,15,16)/t10-/m1/s1.
What are the key properties of 4-[3-[(1R)-1-aminoethyl]phenoxy]-N-methylbutanamide?
4-[3-[(1R)-1-aminoethyl]phenoxy]-N-methylbutanamide has a molecular weight of 236.31 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(1R)-1-aminoethyl]phenoxy]-N-methylbutanamide is sourced from PubChem (CID 78953849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).