2-(2-amino-4-methylphenoxy)-1-naphthalen-2-ylbutan-1-one

C21H21NO2 — CID 46307916

IUPAC2-(2-amino-4-methylphenoxy)-1-naphthalen-2-ylbutan-1-one
SMILESCCC(Oc1ccc(C)cc1N)C(=O)c1ccc2ccccc2c1
InChIInChI=1S/C21H21NO2/c1-3-19(24-20-11-8-14(2)12-18(20)22)21(23)17-10-9-15-6-4-5-7-16(15)13-17/h4-13,19H,3,22H2,1-2H3
InChIKeyMHPKUZYHXKLCSH-UHFFFAOYSA-N
MW319.40 g/mol
LogP4.77
Rot. Bonds5

About 2-(2-amino-4-methylphenoxy)-1-naphthalen-2-ylbutan-1-one

2-(2-amino-4-methylphenoxy)-1-naphthalen-2-ylbutan-1-one (PubChem CID 46307916) has the molecular formula C21H21NO2 and a molecular weight of 319.40 g/mol. Its IUPAC name is 2-(2-amino-4-methylphenoxy)-1-naphthalen-2-ylbutan-1-one.

Molecular Properties

Compound Name2-(2-amino-4-methylphenoxy)-1-naphthalen-2-ylbutan-1-one
PubChem CID46307916
Molecular FormulaC21H21NO2
Molecular Weight319.40 g/mol
Exact Mass319.16
IUPAC Name2-(2-amino-4-methylphenoxy)-1-naphthalen-2-ylbutan-1-one
SMILESCCC(Oc1ccc(C)cc1N)C(=O)c1ccc2ccccc2c1
InChIInChI=1S/C21H21NO2/c1-3-19(24-20-11-8-14(2)12-18(20)22)21(23)17-10-9-15-6-4-5-7-16(15)13-17/h4-13,19H,3,22H2,1-2H3
InChIKeyMHPKUZYHXKLCSH-UHFFFAOYSA-N
XLogP4.77
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 54.77
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

2-(2-amino-4-methylphenoxy)-1-(4-fluorophenyl)butan-1-one
CID 46307899
2-(2-amino-4-methylphenoxy)-1-(4-ethylphenyl)butan-1-one
CID 46307783
2-(2-aminophenoxy)-1-(2,4-dimethylphenyl)butan-1-one
CID 46307359
2-(2-aminophenoxy)-1-(3,4-dimethoxyphenyl)butan-1-one
CID 46307411
2-(2-amino-4-methylphenoxy)-1-thiophen-2-ylbutan-1-one
CID 46307920
2-(2-amino-4-methylphenoxy)-1-(3,4-dimethoxyphenyl)pentan-1-one
CID 46307864
2-(2-aminophenoxy)-1-(4-methylphenyl)pentan-1-one
CID 46307329
2-(2-chloro-5-methylphenoxy)-1-phenylbutan-1-one
CID 62031979
2-(2-amino-4-methylphenoxy)-1-(4-methylphenyl)propan-1-one
CID 46307778
2-(2-aminophenoxy)-1-(2,5-dimethoxyphenyl)butan-1-one
CID 46307371
2-(2-aminophenoxy)-1-(4-methoxyphenyl)pentan-1-one
CID 46307454
5-methyl-2-naphthalen-2-yloxyaniline
CID 26189514

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-4-methylphenoxy)-1-naphthalen-2-ylbutan-1-one?
The IUPAC name of 2-(2-amino-4-methylphenoxy)-1-naphthalen-2-ylbutan-1-one (CID 46307916) is 2-(2-amino-4-methylphenoxy)-1-naphthalen-2-ylbutan-1-one.
What is the SMILES notation for 2-(2-amino-4-methylphenoxy)-1-naphthalen-2-ylbutan-1-one?
The canonical SMILES for 2-(2-amino-4-methylphenoxy)-1-naphthalen-2-ylbutan-1-one is CCC(Oc1ccc(C)cc1N)C(=O)c1ccc2ccccc2c1.
What is the InChIKey of 2-(2-amino-4-methylphenoxy)-1-naphthalen-2-ylbutan-1-one?
The InChIKey is MHPKUZYHXKLCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2/c1-3-19(24-20-11-8-14(2)12-18(20)22)21(23)17-10-9-15-6-4-5-7-16(15)13-17/h4-13,19H,3,22H2,1-2H3.
What are the key properties of 2-(2-amino-4-methylphenoxy)-1-naphthalen-2-ylbutan-1-one?
2-(2-amino-4-methylphenoxy)-1-naphthalen-2-ylbutan-1-one has a molecular weight of 319.40 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-4-methylphenoxy)-1-naphthalen-2-ylbutan-1-one is sourced from PubChem (CID 46307916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).