1-(3-amino-4-methylphenyl)-3-[bis(2-methoxyethyl)amino]propan-1-one

C16H26N2O3 — CID 82136049

IUPAC1-(3-amino-4-methylphenyl)-3-[bis(2-methoxyethyl)amino]propan-1-one
SMILESCOCCN(CCOC)CCC(=O)c1ccc(C)c(N)c1
InChIInChI=1S/C16H26N2O3/c1-13-4-5-14(12-15(13)17)16(19)6-7-18(8-10-20-2)9-11-21-3/h4-5,12H,6-11,17H2,1-3H3
InChIKeyAKFXNHRWCFUVKJ-UHFFFAOYSA-N
MW294.40 g/mol
LogP1.74
Rot. Bonds10

About 1-(3-amino-4-methylphenyl)-3-[bis(2-methoxyethyl)amino]propan-1-one

1-(3-amino-4-methylphenyl)-3-[bis(2-methoxyethyl)amino]propan-1-one (PubChem CID 82136049) has the molecular formula C16H26N2O3 and a molecular weight of 294.40 g/mol. Its IUPAC name is 1-(3-amino-4-methylphenyl)-3-[bis(2-methoxyethyl)amino]propan-1-one.

Molecular Properties

Compound Name1-(3-amino-4-methylphenyl)-3-[bis(2-methoxyethyl)amino]propan-1-one
PubChem CID82136049
Molecular FormulaC16H26N2O3
Molecular Weight294.40 g/mol
Exact Mass294.19
IUPAC Name1-(3-amino-4-methylphenyl)-3-[bis(2-methoxyethyl)amino]propan-1-one
SMILESCOCCN(CCOC)CCC(=O)c1ccc(C)c(N)c1
InChIInChI=1S/C16H26N2O3/c1-13-4-5-14(12-15(13)17)16(19)6-7-18(8-10-20-2)9-11-21-3/h4-5,12H,6-11,17H2,1-3H3
InChIKeyAKFXNHRWCFUVKJ-UHFFFAOYSA-N
XLogP1.74
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-amino-4-methylphenyl)-3-[benzyl(2-hydroxyethyl)amino]propan-1-one
CID 94723325
1-(3-amino-4-methylphenyl)-3-[benzyl(methyl)amino]propan-1-one
CID 82136060
1-(3-amino-4-propoxyphenyl)-3-(dipropylamino)propan-1-one
CID 93213391
1-(3-amino-4-methylphenyl)-3-[cyclohexyl(methyl)amino]propan-1-one
CID 82136057
ethane;methyl 3-amino-4-methylbenzoate
CID 142981906
1-(3-amino-4-methylphenyl)-2-[bis(2-methoxyethyl)amino]ethanol
CID 82071614
1-(3-amino-4-methylphenyl)-2-(3,5-dimethylphenyl)ethanone
CID 116550862
methyl 3-[(3-amino-4-methylbenzoyl)amino]propanoate
CID 43665854
1-(3-amino-4-methylphenyl)-3-(2-methylpropylamino)propan-1-one
CID 98014784
methanamine;methyl 3-amino-4-methylbenzoate
CID 164531340
3-amino-N-methoxy-N,4-dimethylbenzamide
CID 43627456
methyl 4-[(3-amino-4-methylbenzoyl)-methylamino]butanoate
CID 60947543

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-4-methylphenyl)-3-[bis(2-methoxyethyl)amino]propan-1-one?
The IUPAC name of 1-(3-amino-4-methylphenyl)-3-[bis(2-methoxyethyl)amino]propan-1-one (CID 82136049) is 1-(3-amino-4-methylphenyl)-3-[bis(2-methoxyethyl)amino]propan-1-one.
What is the SMILES notation for 1-(3-amino-4-methylphenyl)-3-[bis(2-methoxyethyl)amino]propan-1-one?
The canonical SMILES for 1-(3-amino-4-methylphenyl)-3-[bis(2-methoxyethyl)amino]propan-1-one is COCCN(CCOC)CCC(=O)c1ccc(C)c(N)c1.
What is the InChIKey of 1-(3-amino-4-methylphenyl)-3-[bis(2-methoxyethyl)amino]propan-1-one?
The InChIKey is AKFXNHRWCFUVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-13-4-5-14(12-15(13)17)16(19)6-7-18(8-10-20-2)9-11-21-3/h4-5,12H,6-11,17H2,1-3H3.
What are the key properties of 1-(3-amino-4-methylphenyl)-3-[bis(2-methoxyethyl)amino]propan-1-one?
1-(3-amino-4-methylphenyl)-3-[bis(2-methoxyethyl)amino]propan-1-one has a molecular weight of 294.40 g/mol, XLogP of 1.74, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-4-methylphenyl)-3-[bis(2-methoxyethyl)amino]propan-1-one is sourced from PubChem (CID 82136049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).