3-(3-aminophenoxy)-N-(1-methylsulfanylpropan-2-yl)propanamide

C13H20N2O2S — CID 113472643

IUPAC3-(3-aminophenoxy)-N-(1-methylsulfanylpropan-2-yl)propanamide
SMILESCSCC(C)NC(=O)CCOc1cccc(N)c1
InChIInChI=1S/C13H20N2O2S/c1-10(9-18-2)15-13(16)6-7-17-12-5-3-4-11(14)8-12/h3-5,8,10H,6-7,9,14H2,1-2H3,(H,15,16)
InChIKeyKLESSLBCZHGXBR-UHFFFAOYSA-N
MW268.38 g/mol
LogP1.91
Rot. Bonds7

About 3-(3-aminophenoxy)-N-(1-methylsulfanylpropan-2-yl)propanamide

3-(3-aminophenoxy)-N-(1-methylsulfanylpropan-2-yl)propanamide (PubChem CID 113472643) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 3-(3-aminophenoxy)-N-(1-methylsulfanylpropan-2-yl)propanamide.

Molecular Properties

Compound Name3-(3-aminophenoxy)-N-(1-methylsulfanylpropan-2-yl)propanamide
PubChem CID113472643
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name3-(3-aminophenoxy)-N-(1-methylsulfanylpropan-2-yl)propanamide
SMILESCSCC(C)NC(=O)CCOc1cccc(N)c1
InChIInChI=1S/C13H20N2O2S/c1-10(9-18-2)15-13(16)6-7-17-12-5-3-4-11(14)8-12/h3-5,8,10H,6-7,9,14H2,1-2H3,(H,15,16)
InChIKeyKLESSLBCZHGXBR-UHFFFAOYSA-N
XLogP1.91
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-aminophenoxy)-N-pent-4-yn-2-ylpropanamide
CID 113476877
2-[3-(3-aminophenoxy)propanoylamino]-N-methylpropanamide
CID 61464065
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CID 61095016
3-(3-aminophenoxy)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
CID 106281064
3-(3-aminophenoxy)-N-octan-4-ylpropanamide
CID 106021745
N-[(2S)-1-aminopropan-2-yl]-3-(3-methylphenoxy)propanamide;hydrochloride
CID 120508578
3-(3-aminophenoxy)-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]propanamide
CID 61138990
3-(3-aminophenoxy)-N-methyl-N-(1-methylsulfanylbutan-2-yl)propanamide
CID 115985181
3-[3-[(1R)-1-aminoethyl]phenoxy]-N-propan-2-ylpropanamide
CID 55190813
3-(3-aminophenoxy)-N-(3-ethylpentan-3-yl)propanamide
CID 65039442
N-(1-chloropropan-2-yl)-3-(3-methylphenoxy)propanamide
CID 114299616
3-(3-aminophenoxy)-N-[2-(dimethylamino)-2-oxoethyl]propanamide
CID 61093998

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminophenoxy)-N-(1-methylsulfanylpropan-2-yl)propanamide?
The IUPAC name of 3-(3-aminophenoxy)-N-(1-methylsulfanylpropan-2-yl)propanamide (CID 113472643) is 3-(3-aminophenoxy)-N-(1-methylsulfanylpropan-2-yl)propanamide.
What is the SMILES notation for 3-(3-aminophenoxy)-N-(1-methylsulfanylpropan-2-yl)propanamide?
The canonical SMILES for 3-(3-aminophenoxy)-N-(1-methylsulfanylpropan-2-yl)propanamide is CSCC(C)NC(=O)CCOc1cccc(N)c1.
What is the InChIKey of 3-(3-aminophenoxy)-N-(1-methylsulfanylpropan-2-yl)propanamide?
The InChIKey is KLESSLBCZHGXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-10(9-18-2)15-13(16)6-7-17-12-5-3-4-11(14)8-12/h3-5,8,10H,6-7,9,14H2,1-2H3,(H,15,16).
What are the key properties of 3-(3-aminophenoxy)-N-(1-methylsulfanylpropan-2-yl)propanamide?
3-(3-aminophenoxy)-N-(1-methylsulfanylpropan-2-yl)propanamide has a molecular weight of 268.38 g/mol, XLogP of 1.91, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminophenoxy)-N-(1-methylsulfanylpropan-2-yl)propanamide is sourced from PubChem (CID 113472643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).