2-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]-N-pentylpropanamide

C17H28N2O2 — CID 63367218

IUPAC2-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]-N-pentylpropanamide
SMILESCCCCCNC(=O)C(C)Oc1ccc(C)cc1[C@H](C)N
InChIInChI=1S/C17H28N2O2/c1-5-6-7-10-19-17(20)14(4)21-16-9-8-12(2)11-15(16)13(3)18/h8-9,11,13-14H,5-7,10,18H2,1-4H3,(H,19,20)/t13-,14?/m0/s1
InChIKeyOQWVWLVQISQDCF-LSLKUGRBSA-N
MW292.42 g/mol
LogP3.09
Rot. Bonds8

About 2-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]-N-pentylpropanamide

2-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]-N-pentylpropanamide (PubChem CID 63367218) has the molecular formula C17H28N2O2 and a molecular weight of 292.42 g/mol. Its IUPAC name is 2-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]-N-pentylpropanamide.

Molecular Properties

Compound Name2-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]-N-pentylpropanamide
PubChem CID63367218
Molecular FormulaC17H28N2O2
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC Name2-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]-N-pentylpropanamide
SMILESCCCCCNC(=O)C(C)Oc1ccc(C)cc1[C@H](C)N
InChIInChI=1S/C17H28N2O2/c1-5-6-7-10-19-17(20)14(4)21-16-9-8-12(2)11-15(16)13(3)18/h8-9,11,13-14H,5-7,10,18H2,1-4H3,(H,19,20)/t13-,14?/m0/s1
InChIKeyOQWVWLVQISQDCF-LSLKUGRBSA-N
XLogP3.09
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 53.09
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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Related Compounds

ethyl 2-[2-[(1R)-1-aminoethyl]-4-methylphenoxy]propanoate
CID 78936226
2-[2-(1-hydroxyethyl)-4-methylphenoxy]-N-propylpropanamide
CID 43505240
4-methyl-2-[1-oxo-1-(pentylamino)propan-2-yl]oxybenzoic acid
CID 61379609
2-[2-[(1R)-1-aminoethyl]-4-methylphenoxy]-N-butan-2-ylpropanamide
CID 78936570
2-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]-N-propan-2-ylpropanamide
CID 63367220
2-[2-(aminomethyl)-4-methylphenoxy]-N-butylpropanamide
CID 63322427
2-[2-[(1R)-1-aminoethyl]-4-methylphenoxy]-N-butylacetamide
CID 55190440
2-[2-(1-aminoethyl)-4-bromophenoxy]-N-propylpropanamide
CID 55068252
2-[2-[(1S)-1-aminoethyl]-5-methylphenoxy]-N-(3-methoxypropyl)propanamide
CID 78946961
2-(2,5-dimethylphenoxy)-N-[6-[2-(2,5-dimethylphenoxy)propanoylamino]hexyl]propanamide
CID 4945104
N-ethyl-2-[4-methyl-2-[1-(propylamino)ethyl]phenoxy]propanamide
CID 43505214
3-methyl-4-[1-oxo-1-(pentylamino)propan-2-yl]oxybenzoic acid
CID 107673696

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]-N-pentylpropanamide?
The IUPAC name of 2-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]-N-pentylpropanamide (CID 63367218) is 2-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]-N-pentylpropanamide.
What is the SMILES notation for 2-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]-N-pentylpropanamide?
The canonical SMILES for 2-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]-N-pentylpropanamide is CCCCCNC(=O)C(C)Oc1ccc(C)cc1[C@H](C)N.
What is the InChIKey of 2-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]-N-pentylpropanamide?
The InChIKey is OQWVWLVQISQDCF-LSLKUGRBSA-N. The full InChI is InChI=1S/C17H28N2O2/c1-5-6-7-10-19-17(20)14(4)21-16-9-8-12(2)11-15(16)13(3)18/h8-9,11,13-14H,5-7,10,18H2,1-4H3,(H,19,20)/t13-,14?/m0/s1.
What are the key properties of 2-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]-N-pentylpropanamide?
2-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]-N-pentylpropanamide has a molecular weight of 292.42 g/mol, XLogP of 3.09, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]-N-pentylpropanamide is sourced from PubChem (CID 63367218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).