1-(2-amino-5-methoxyphenyl)-3-methylbutan-1-one

C12H17NO2 — CID 83987880

IUPAC1-(2-amino-5-methoxyphenyl)-3-methylbutan-1-one
SMILESCOc1ccc(N)c(C(=O)CC(C)C)c1
InChIInChI=1S/C12H17NO2/c1-8(2)6-12(14)10-7-9(15-3)4-5-11(10)13/h4-5,7-8H,6,13H2,1-3H3
InChIKeyHYRAQZPZPYDVNT-UHFFFAOYSA-N
MW207.27 g/mol
LogP2.51
Rot. Bonds4

About 1-(2-amino-5-methoxyphenyl)-3-methylbutan-1-one

1-(2-amino-5-methoxyphenyl)-3-methylbutan-1-one (PubChem CID 83987880) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 1-(2-amino-5-methoxyphenyl)-3-methylbutan-1-one.

Molecular Properties

Compound Name1-(2-amino-5-methoxyphenyl)-3-methylbutan-1-one
PubChem CID83987880
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name1-(2-amino-5-methoxyphenyl)-3-methylbutan-1-one
SMILESCOc1ccc(N)c(C(=O)CC(C)C)c1
InChIInChI=1S/C12H17NO2/c1-8(2)6-12(14)10-7-9(15-3)4-5-11(10)13/h4-5,7-8H,6,13H2,1-3H3
InChIKeyHYRAQZPZPYDVNT-UHFFFAOYSA-N
XLogP2.51
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-bromo-5-methoxyphenyl)-3-methylbutan-1-one
CID 83988112
1-(2-amino-5-phenoxyphenyl)-3-methylbutan-1-one
CID 83988037
1-(2-fluoro-5-methoxyphenyl)-3-methylbutan-1-one
CID 83988101
1-(4-methoxy-2-methylphenyl)-3-methylbutan-1-one
CID 65313814
2-amino-5-methoxybenzoic acid;hydrochloride
CID 15618229
methyl 2-amino-5-methoxybenzoate
CID 13052275
2-amino-5-methoxybenzamide;ethane
CID 142071126
1-(2-amino-5-methoxyphenyl)-4-methoxy-2-methylbutan-1-one
CID 116602601
2-(3-methylbutoxy)ethyl 2-amino-5-methoxybenzoate
CID 61484696
methyl 2-[(2-amino-5-methoxybenzoyl)amino]propanoate
CID 54959759
(2S)-2-[(2-amino-5-methoxybenzoyl)amino]-4-methylpentanoic acid
CID 115412933
propyl 2-amino-5-methoxybenzoate
CID 60837149

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-5-methoxyphenyl)-3-methylbutan-1-one?
The IUPAC name of 1-(2-amino-5-methoxyphenyl)-3-methylbutan-1-one (CID 83987880) is 1-(2-amino-5-methoxyphenyl)-3-methylbutan-1-one.
What is the SMILES notation for 1-(2-amino-5-methoxyphenyl)-3-methylbutan-1-one?
The canonical SMILES for 1-(2-amino-5-methoxyphenyl)-3-methylbutan-1-one is COc1ccc(N)c(C(=O)CC(C)C)c1.
What is the InChIKey of 1-(2-amino-5-methoxyphenyl)-3-methylbutan-1-one?
The InChIKey is HYRAQZPZPYDVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-8(2)6-12(14)10-7-9(15-3)4-5-11(10)13/h4-5,7-8H,6,13H2,1-3H3.
What are the key properties of 1-(2-amino-5-methoxyphenyl)-3-methylbutan-1-one?
1-(2-amino-5-methoxyphenyl)-3-methylbutan-1-one has a molecular weight of 207.27 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-5-methoxyphenyl)-3-methylbutan-1-one is sourced from PubChem (CID 83987880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).