2-[2-[(1S)-1-aminoethyl]-5-methylphenoxy]-N-pentan-3-ylacetamide

C16H26N2O2 — CID 63649947

IUPAC2-[2-[(1S)-1-aminoethyl]-5-methylphenoxy]-N-pentan-3-ylacetamide
SMILESCCC(CC)NC(=O)COc1cc(C)ccc1[C@H](C)N
InChIInChI=1S/C16H26N2O2/c1-5-13(6-2)18-16(19)10-20-15-9-11(3)7-8-14(15)12(4)17/h7-9,12-13H,5-6,10,17H2,1-4H3,(H,18,19)/t12-/m0/s1
InChIKeyYYSJVNVBHIFYCQ-LBPRGKRZSA-N
MW278.40 g/mol
LogP2.70
Rot. Bonds7

About 2-[2-[(1S)-1-aminoethyl]-5-methylphenoxy]-N-pentan-3-ylacetamide

2-[2-[(1S)-1-aminoethyl]-5-methylphenoxy]-N-pentan-3-ylacetamide (PubChem CID 63649947) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 2-[2-[(1S)-1-aminoethyl]-5-methylphenoxy]-N-pentan-3-ylacetamide.

Molecular Properties

Compound Name2-[2-[(1S)-1-aminoethyl]-5-methylphenoxy]-N-pentan-3-ylacetamide
PubChem CID63649947
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name2-[2-[(1S)-1-aminoethyl]-5-methylphenoxy]-N-pentan-3-ylacetamide
SMILESCCC(CC)NC(=O)COc1cc(C)ccc1[C@H](C)N
InChIInChI=1S/C16H26N2O2/c1-5-13(6-2)18-16(19)10-20-15-9-11(3)7-8-14(15)12(4)17/h7-9,12-13H,5-6,10,17H2,1-4H3,(H,18,19)/t12-/m0/s1
InChIKeyYYSJVNVBHIFYCQ-LBPRGKRZSA-N
XLogP2.70
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-amino-5-methylphenoxy)-N-pentan-3-ylacetamide
CID 54956904
2-[2-(1-aminoethyl)-5-methylphenoxy]-N-(1-methoxypropan-2-yl)acetamide
CID 63639918
2-[2-[(1S)-1-aminoethyl]-5-methylphenoxy]acetamide
CID 78946963
2-[2-[(1R)-1-aminoethyl]-5-methylphenoxy]-N-carbamoylacetamide
CID 63650860
2-[2-[(1S)-1-aminoethyl]-5-methylphenoxy]-N-(2-methylpropyl)acetamide
CID 78947098
2-(2-amino-4-methylphenoxy)-N-pentan-3-ylacetamide
CID 54957008
2-[4-methyl-2-[1-(methylamino)ethyl]phenoxy]-N-pentan-3-ylacetamide
CID 61486793
2-[2-[(1R)-1-aminoethyl]-5-methylphenoxy]-N-(2,2,2-trifluoroethyl)acetamide
CID 78947410
2-(2-acetyl-4-methylphenoxy)-N-pentan-3-ylacetamide
CID 60627416
2-[2-[(1R)-1-aminoethyl]-5-bromophenoxy]-N-butan-2-ylacetamide
CID 102946716
2-[4-(1-aminoethyl)-3-fluorophenoxy]-N-pentan-3-ylacetamide
CID 107716121
N-butan-2-yl-2-[5-methyl-2-[1-(methylamino)ethyl]phenoxy]acetamide
CID 63639767

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1S)-1-aminoethyl]-5-methylphenoxy]-N-pentan-3-ylacetamide?
The IUPAC name of 2-[2-[(1S)-1-aminoethyl]-5-methylphenoxy]-N-pentan-3-ylacetamide (CID 63649947) is 2-[2-[(1S)-1-aminoethyl]-5-methylphenoxy]-N-pentan-3-ylacetamide.
What is the SMILES notation for 2-[2-[(1S)-1-aminoethyl]-5-methylphenoxy]-N-pentan-3-ylacetamide?
The canonical SMILES for 2-[2-[(1S)-1-aminoethyl]-5-methylphenoxy]-N-pentan-3-ylacetamide is CCC(CC)NC(=O)COc1cc(C)ccc1[C@H](C)N.
What is the InChIKey of 2-[2-[(1S)-1-aminoethyl]-5-methylphenoxy]-N-pentan-3-ylacetamide?
The InChIKey is YYSJVNVBHIFYCQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-5-13(6-2)18-16(19)10-20-15-9-11(3)7-8-14(15)12(4)17/h7-9,12-13H,5-6,10,17H2,1-4H3,(H,18,19)/t12-/m0/s1.
What are the key properties of 2-[2-[(1S)-1-aminoethyl]-5-methylphenoxy]-N-pentan-3-ylacetamide?
2-[2-[(1S)-1-aminoethyl]-5-methylphenoxy]-N-pentan-3-ylacetamide has a molecular weight of 278.40 g/mol, XLogP of 2.70, 7 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]-5-methylphenoxy]-N-pentan-3-ylacetamide is sourced from PubChem (CID 63649947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).