3-[4-methoxy-2-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]phenyl]prop-2-yn-1-amine

C17H25NO3 — CID 115942439

IUPAC3-[4-methoxy-2-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]phenyl]prop-2-yn-1-amine
SMILESCOc1ccc(C#CCN)c(COCCOC(C)(C)C)c1
InChIInChI=1S/C17H25NO3/c1-17(2,3)21-11-10-20-13-15-12-16(19-4)8-7-14(15)6-5-9-18/h7-8,12H,9-11,13,18H2,1-4H3
InChIKeyTZSFUOHEXLSPBQ-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.34
Rot. Bonds6

About 3-[4-methoxy-2-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]phenyl]prop-2-yn-1-amine

3-[4-methoxy-2-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]phenyl]prop-2-yn-1-amine (PubChem CID 115942439) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 3-[4-methoxy-2-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[4-methoxy-2-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]phenyl]prop-2-yn-1-amine
PubChem CID115942439
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name3-[4-methoxy-2-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]phenyl]prop-2-yn-1-amine
SMILESCOc1ccc(C#CCN)c(COCCOC(C)(C)C)c1
InChIInChI=1S/C17H25NO3/c1-17(2,3)21-11-10-20-13-15-12-16(19-4)8-7-14(15)6-5-9-18/h7-8,12H,9-11,13,18H2,1-4H3
InChIKeyTZSFUOHEXLSPBQ-UHFFFAOYSA-N
XLogP2.34
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[4-methoxy-2-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]phenyl]prop-2-yn-1-amine 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

4-[4-methoxy-2-(2-methoxyethoxymethyl)phenyl]but-3-yn-1-ol
CID 65323848
3-[2-(furan-2-ylmethoxymethyl)-4-methoxyphenyl]prop-2-yn-1-amine
CID 65325233
3-[2-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-yn-1-amine
CID 65325186
4-[4-methoxy-2-(propoxymethyl)phenyl]but-3-yn-1-ol
CID 65323564
3-[2-[(3,4-dimethylpyrrolidin-1-yl)methyl]-4-methoxyphenyl]prop-2-yn-1-amine
CID 79183515
3-[2-(ethoxymethyl)-4-methoxyphenyl]prop-2-yn-1-ol
CID 65323748
N-[[2-(3-aminoprop-1-ynyl)-5-methoxyphenyl]methyl]-N-ethylcyclopentanamine
CID 65325687
N-[[2-(3-aminoprop-1-ynyl)-5-methoxyphenyl]methyl]-N,4-dimethylpentan-2-amine
CID 65325215
3-[4-methoxy-2-(2-methylpropoxymethyl)phenyl]prop-2-yn-1-ol
CID 65323849
3-[2-(cyclohexylsulfanylmethyl)-4-methoxyphenyl]prop-2-yn-1-amine
CID 65325530
3-[2-[[cyclopropylmethyl(ethyl)amino]methyl]-4-methoxyphenyl]prop-2-yn-1-amine
CID 65325221
4-[4-methoxy-2-(2-methylpropoxymethyl)phenyl]but-3-yn-1-ol
CID 65323850

Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxy-2-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[4-methoxy-2-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]phenyl]prop-2-yn-1-amine (CID 115942439) is 3-[4-methoxy-2-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[4-methoxy-2-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[4-methoxy-2-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]phenyl]prop-2-yn-1-amine is COc1ccc(C#CCN)c(COCCOC(C)(C)C)c1.
What is the InChIKey of 3-[4-methoxy-2-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]phenyl]prop-2-yn-1-amine?
The InChIKey is TZSFUOHEXLSPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-17(2,3)21-11-10-20-13-15-12-16(19-4)8-7-14(15)6-5-9-18/h7-8,12H,9-11,13,18H2,1-4H3.
What are the key properties of 3-[4-methoxy-2-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]phenyl]prop-2-yn-1-amine?
3-[4-methoxy-2-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]phenyl]prop-2-yn-1-amine has a molecular weight of 291.39 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methoxy-2-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 115942439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).