1-amino-3-(3-methylphenoxy)butan-2-one

C11H15NO2 — CID 82401994

IUPAC1-amino-3-(3-methylphenoxy)butan-2-one
SMILESCc1cccc(OC(C)C(=O)CN)c1
InChIInChI=1S/C11H15NO2/c1-8-4-3-5-10(6-8)14-9(2)11(13)7-12/h3-6,9H,7,12H2,1-2H3
InChIKeyDHSSUJPWDBZJTE-UHFFFAOYSA-N
MW193.25 g/mol
LogP1.29
Rot. Bonds4

About 1-amino-3-(3-methylphenoxy)butan-2-one

1-amino-3-(3-methylphenoxy)butan-2-one (PubChem CID 82401994) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is 1-amino-3-(3-methylphenoxy)butan-2-one.

Molecular Properties

Compound Name1-amino-3-(3-methylphenoxy)butan-2-one
PubChem CID82401994
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Name1-amino-3-(3-methylphenoxy)butan-2-one
SMILESCc1cccc(OC(C)C(=O)CN)c1
InChIInChI=1S/C11H15NO2/c1-8-4-3-5-10(6-8)14-9(2)11(13)7-12/h3-6,9H,7,12H2,1-2H3
InChIKeyDHSSUJPWDBZJTE-UHFFFAOYSA-N
XLogP1.29
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-methylphenoxy)propanehydrazide
CID 3021693
tert-butyl 2-(3-methylphenoxy)propanoate
CID 66337727
2-(3-methylphenoxy)-N-(2-methylpropoxy)propanamide
CID 115410151
2-(3-methylphenoxy)-N,N-di(propan-2-yl)propanamide
CID 5211890
N-(2-amino-2-methylpropyl)-2-(3-methylphenoxy)propanamide
CID 119625770
N-(2-amino-2-oxoethoxy)-2-(3-methylphenoxy)propanamide
CID 112550466
(2R)-N-(2,4-dimethylpentan-3-yl)-2-(3-methylphenoxy)propanamide
CID 124561386
N-(1,3-dihydroxypropan-2-yl)-2-(3-methylphenoxy)propanamide
CID 65315418
(2R)-2-(3-methylphenoxy)-N-(3-methylphenyl)propanamide
CID 7946484
2-(3-methylphenoxy)-N-[2-[2-(3-methylphenoxy)propanoylamino]phenyl]propanamide
CID 4211486
2-(3-methylphenoxy)-N-(3-methylphenyl)propanamide
CID 4931056
(3-methylphenyl) 3-aminopropanoate
CID 82111471

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(3-methylphenoxy)butan-2-one?
The IUPAC name of 1-amino-3-(3-methylphenoxy)butan-2-one (CID 82401994) is 1-amino-3-(3-methylphenoxy)butan-2-one.
What is the SMILES notation for 1-amino-3-(3-methylphenoxy)butan-2-one?
The canonical SMILES for 1-amino-3-(3-methylphenoxy)butan-2-one is Cc1cccc(OC(C)C(=O)CN)c1.
What is the InChIKey of 1-amino-3-(3-methylphenoxy)butan-2-one?
The InChIKey is DHSSUJPWDBZJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2/c1-8-4-3-5-10(6-8)14-9(2)11(13)7-12/h3-6,9H,7,12H2,1-2H3.
What are the key properties of 1-amino-3-(3-methylphenoxy)butan-2-one?
1-amino-3-(3-methylphenoxy)butan-2-one has a molecular weight of 193.25 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(3-methylphenoxy)butan-2-one is sourced from PubChem (CID 82401994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).