3-amino-1-[4-(2-methylprop-2-enoxy)phenyl]propan-1-one

C13H17NO2 — CID 82341495

IUPAC3-amino-1-[4-(2-methylprop-2-enoxy)phenyl]propan-1-one
SMILESC=C(C)COc1ccc(C(=O)CCN)cc1
InChIInChI=1S/C13H17NO2/c1-10(2)9-16-12-5-3-11(4-6-12)13(15)7-8-14/h3-6H,1,7-9,14H2,2H3
InChIKeyQJNWMRPADYXGCO-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.17
Rot. Bonds6

About 3-amino-1-[4-(2-methylprop-2-enoxy)phenyl]propan-1-one

3-amino-1-[4-(2-methylprop-2-enoxy)phenyl]propan-1-one (PubChem CID 82341495) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 3-amino-1-[4-(2-methylprop-2-enoxy)phenyl]propan-1-one.

Molecular Properties

Compound Name3-amino-1-[4-(2-methylprop-2-enoxy)phenyl]propan-1-one
PubChem CID82341495
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name3-amino-1-[4-(2-methylprop-2-enoxy)phenyl]propan-1-one
SMILESC=C(C)COc1ccc(C(=O)CCN)cc1
InChIInChI=1S/C13H17NO2/c1-10(2)9-16-12-5-3-11(4-6-12)13(15)7-8-14/h3-6H,1,7-9,14H2,2H3
InChIKeyQJNWMRPADYXGCO-UHFFFAOYSA-N
XLogP2.17
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-1-[4-(2-methylprop-2-enoxy)phenyl]propan-1-one
CID 82136357
2-amino-1-[4-(2-methylprop-2-enoxy)phenyl]propan-1-one
CID 82341494
3-amino-1-[4-(2,2-difluoroethoxy)phenyl]propan-1-one
CID 84792637
[4-(2-methylprop-2-enoxy)phenyl]methanamine
CID 54793590
4-[4-(2-methylprop-2-enoxy)phenyl]butan-2-one
CID 24695398
(NE)-N-[1-[4-(2-methylprop-2-enoxy)phenyl]ethylidene]hydroxylamine
CID 24706297
3-amino-1-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]propan-1-one
CID 117376258
N-[4-(3-aminopropanoyl)phenyl]acetamide
CID 82341482
2-[4-(2-aminoacetyl)phenoxy]acetic acid
CID 14536945
4-(2-methylprop-2-enoxy)-N-(2-phenylethyl)benzamide
CID 17123750
4-methoxy-N-[4-(2-methylprop-2-enoxy)phenyl]benzamide
CID 17097607
3-amino-1-(3,4-dimethoxyphenyl)propan-1-one
CID 93183338

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[4-(2-methylprop-2-enoxy)phenyl]propan-1-one?
The IUPAC name of 3-amino-1-[4-(2-methylprop-2-enoxy)phenyl]propan-1-one (CID 82341495) is 3-amino-1-[4-(2-methylprop-2-enoxy)phenyl]propan-1-one.
What is the SMILES notation for 3-amino-1-[4-(2-methylprop-2-enoxy)phenyl]propan-1-one?
The canonical SMILES for 3-amino-1-[4-(2-methylprop-2-enoxy)phenyl]propan-1-one is C=C(C)COc1ccc(C(=O)CCN)cc1.
What is the InChIKey of 3-amino-1-[4-(2-methylprop-2-enoxy)phenyl]propan-1-one?
The InChIKey is QJNWMRPADYXGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-10(2)9-16-12-5-3-11(4-6-12)13(15)7-8-14/h3-6H,1,7-9,14H2,2H3.
What are the key properties of 3-amino-1-[4-(2-methylprop-2-enoxy)phenyl]propan-1-one?
3-amino-1-[4-(2-methylprop-2-enoxy)phenyl]propan-1-one has a molecular weight of 219.28 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[4-(2-methylprop-2-enoxy)phenyl]propan-1-one is sourced from PubChem (CID 82341495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).