1-(2-amino-5-methoxyphenyl)-4-methoxy-2-methylbutan-1-one

C13H19NO3 — CID 116602601

IUPAC1-(2-amino-5-methoxyphenyl)-4-methoxy-2-methylbutan-1-one
SMILESCOCCC(C)C(=O)c1cc(OC)ccc1N
InChIInChI=1S/C13H19NO3/c1-9(6-7-16-2)13(15)11-8-10(17-3)4-5-12(11)14/h4-5,8-9H,6-7,14H2,1-3H3
InChIKeyXELFCBHIQDLUQM-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.13
Rot. Bonds6

About 1-(2-amino-5-methoxyphenyl)-4-methoxy-2-methylbutan-1-one

1-(2-amino-5-methoxyphenyl)-4-methoxy-2-methylbutan-1-one (PubChem CID 116602601) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 1-(2-amino-5-methoxyphenyl)-4-methoxy-2-methylbutan-1-one.

Molecular Properties

Compound Name1-(2-amino-5-methoxyphenyl)-4-methoxy-2-methylbutan-1-one
PubChem CID116602601
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name1-(2-amino-5-methoxyphenyl)-4-methoxy-2-methylbutan-1-one
SMILESCOCCC(C)C(=O)c1cc(OC)ccc1N
InChIInChI=1S/C13H19NO3/c1-9(6-7-16-2)13(15)11-8-10(17-3)4-5-12(11)14/h4-5,8-9H,6-7,14H2,1-3H3
InChIKeyXELFCBHIQDLUQM-UHFFFAOYSA-N
XLogP2.13
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-(4-methoxybutan-2-yloxy)benzoic acid
CID 107076827
1-(2-amino-5-methoxyphenyl)-3-methylbutan-1-one
CID 83987880
2-amino-N-(3-hydroxybutyl)-5-methoxybenzamide
CID 64927216
1-(4-amino-3-chlorophenyl)-4-methoxy-2-methylbutan-1-one
CID 116581862
2-amino-5-methoxy-N-(3-methoxypropyl)benzamide
CID 54878569
2-(3-methylbutoxy)ethyl 2-amino-5-methoxybenzoate
CID 61484696
5-[(2-amino-5-methoxybenzoyl)amino]-2-methylpentanoic acid
CID 104685620
2-amino-5-methoxybenzoic acid;hydrochloride
CID 15618229
methyl 2-[(2-amino-5-methoxybenzoyl)amino]propanoate
CID 54959759
4-methoxy-1-(2-methoxy-5-methylphenyl)-2-methylbutan-1-one
CID 115807525
(2S)-2-[(2-amino-5-methoxybenzoyl)amino]-4-methylpentanoic acid
CID 115412933
2-[(2-amino-4-methoxybenzoyl)amino]-4-methoxybutanoic acid
CID 115413154

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-5-methoxyphenyl)-4-methoxy-2-methylbutan-1-one?
The IUPAC name of 1-(2-amino-5-methoxyphenyl)-4-methoxy-2-methylbutan-1-one (CID 116602601) is 1-(2-amino-5-methoxyphenyl)-4-methoxy-2-methylbutan-1-one.
What is the SMILES notation for 1-(2-amino-5-methoxyphenyl)-4-methoxy-2-methylbutan-1-one?
The canonical SMILES for 1-(2-amino-5-methoxyphenyl)-4-methoxy-2-methylbutan-1-one is COCCC(C)C(=O)c1cc(OC)ccc1N.
What is the InChIKey of 1-(2-amino-5-methoxyphenyl)-4-methoxy-2-methylbutan-1-one?
The InChIKey is XELFCBHIQDLUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-9(6-7-16-2)13(15)11-8-10(17-3)4-5-12(11)14/h4-5,8-9H,6-7,14H2,1-3H3.
What are the key properties of 1-(2-amino-5-methoxyphenyl)-4-methoxy-2-methylbutan-1-one?
1-(2-amino-5-methoxyphenyl)-4-methoxy-2-methylbutan-1-one has a molecular weight of 237.30 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-5-methoxyphenyl)-4-methoxy-2-methylbutan-1-one is sourced from PubChem (CID 116602601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).