1-(3-amino-4-propan-2-yloxyphenyl)-3-[butyl(methyl)amino]propan-1-one

C17H28N2O2 — CID 82064965

IUPAC1-(3-amino-4-propan-2-yloxyphenyl)-3-[butyl(methyl)amino]propan-1-one
SMILESCCCCN(C)CCC(=O)c1ccc(OC(C)C)c(N)c1
InChIInChI=1S/C17H28N2O2/c1-5-6-10-19(4)11-9-16(20)14-7-8-17(15(18)12-14)21-13(2)3/h7-8,12-13H,5-6,9-11,18H2,1-4H3
InChIKeyXFSCUHXHOKEKGO-UHFFFAOYSA-N
MW292.42 g/mol
LogP3.36
Rot. Bonds9

About 1-(3-amino-4-propan-2-yloxyphenyl)-3-[butyl(methyl)amino]propan-1-one

1-(3-amino-4-propan-2-yloxyphenyl)-3-[butyl(methyl)amino]propan-1-one (PubChem CID 82064965) has the molecular formula C17H28N2O2 and a molecular weight of 292.42 g/mol. Its IUPAC name is 1-(3-amino-4-propan-2-yloxyphenyl)-3-[butyl(methyl)amino]propan-1-one.

Molecular Properties

Compound Name1-(3-amino-4-propan-2-yloxyphenyl)-3-[butyl(methyl)amino]propan-1-one
PubChem CID82064965
Molecular FormulaC17H28N2O2
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC Name1-(3-amino-4-propan-2-yloxyphenyl)-3-[butyl(methyl)amino]propan-1-one
SMILESCCCCN(C)CCC(=O)c1ccc(OC(C)C)c(N)c1
InChIInChI=1S/C17H28N2O2/c1-5-6-10-19(4)11-9-16(20)14-7-8-17(15(18)12-14)21-13(2)3/h7-8,12-13H,5-6,9-11,18H2,1-4H3
InChIKeyXFSCUHXHOKEKGO-UHFFFAOYSA-N
XLogP3.36
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(3-amino-4-propan-2-yloxyphenyl)-3-[butyl(methyl)amino]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-(3-amino-4-propan-2-yloxyphenyl)-3-oxopropanoate
CID 82201633
3-(diethylamino)-1-[3,4-di(propan-2-yloxy)phenyl]propan-1-one
CID 82050380
1-(3-methyl-4-propan-2-yloxyphenyl)butan-1-one
CID 82051544
1-(3-amino-4-propan-2-yloxyphenyl)-2,2-dimethylpropan-1-one
CID 82152486
1-(3-amino-4-propoxyphenyl)-3-(dipropylamino)propan-1-one
CID 93213391
1-(3-amino-4-butoxyphenyl)-3-methylbutan-1-one
CID 82152529
1-(3-tert-butyl-4-propan-2-yloxyphenyl)butan-1-one
CID 82263816
(3-amino-4-propan-2-yloxyphenyl)-cyclopropylmethanone
CID 82152488
1-(3-amino-4-ethoxyphenyl)-3-[methyl-(1-methylpiperidin-4-yl)amino]propan-1-one
CID 93218970
1-(4-chlorophenyl)-3-[methyl(pentyl)amino]propan-1-one
CID 62619023
1-(3-amino-4-propoxyphenyl)-3-[bis(prop-2-enyl)amino]propan-1-one
CID 82064948
2-(dipropylamino)-1-(3-methyl-4-propan-2-yloxyphenyl)ethanone
CID 82051566

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-4-propan-2-yloxyphenyl)-3-[butyl(methyl)amino]propan-1-one?
The IUPAC name of 1-(3-amino-4-propan-2-yloxyphenyl)-3-[butyl(methyl)amino]propan-1-one (CID 82064965) is 1-(3-amino-4-propan-2-yloxyphenyl)-3-[butyl(methyl)amino]propan-1-one.
What is the SMILES notation for 1-(3-amino-4-propan-2-yloxyphenyl)-3-[butyl(methyl)amino]propan-1-one?
The canonical SMILES for 1-(3-amino-4-propan-2-yloxyphenyl)-3-[butyl(methyl)amino]propan-1-one is CCCCN(C)CCC(=O)c1ccc(OC(C)C)c(N)c1.
What is the InChIKey of 1-(3-amino-4-propan-2-yloxyphenyl)-3-[butyl(methyl)amino]propan-1-one?
The InChIKey is XFSCUHXHOKEKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2/c1-5-6-10-19(4)11-9-16(20)14-7-8-17(15(18)12-14)21-13(2)3/h7-8,12-13H,5-6,9-11,18H2,1-4H3.
What are the key properties of 1-(3-amino-4-propan-2-yloxyphenyl)-3-[butyl(methyl)amino]propan-1-one?
1-(3-amino-4-propan-2-yloxyphenyl)-3-[butyl(methyl)amino]propan-1-one has a molecular weight of 292.42 g/mol, XLogP of 3.36, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-4-propan-2-yloxyphenyl)-3-[butyl(methyl)amino]propan-1-one is sourced from PubChem (CID 82064965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).