1-[3-[3-[4-(aminomethyl)phenyl]prop-2-ynoxy]propoxy]propan-2-one;ethane

C18H27NO3 — CID 142327644

IUPAC1-[3-[3-[4-(aminomethyl)phenyl]prop-2-ynoxy]propoxy]propan-2-one;ethane
SMILESCC.CC(=O)COCCCOCC#Cc1ccc(CN)cc1
InChIInChI=1S/C16H21NO3.C2H6/c1-14(18)13-20-11-3-10-19-9-2-4-15-5-7-16(12-17)8-6-15;1-2/h5-8H,3,9-13,17H2,1H3;1-2H3
InChIKeyIUYXMHWXDFRAGZ-UHFFFAOYSA-N
MW305.42 g/mol
LogP2.54
Rot. Bonds8

About 1-[3-[3-[4-(aminomethyl)phenyl]prop-2-ynoxy]propoxy]propan-2-one;ethane

1-[3-[3-[4-(aminomethyl)phenyl]prop-2-ynoxy]propoxy]propan-2-one;ethane (PubChem CID 142327644) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is 1-[3-[3-[4-(aminomethyl)phenyl]prop-2-ynoxy]propoxy]propan-2-one;ethane.

Molecular Properties

Compound Name1-[3-[3-[4-(aminomethyl)phenyl]prop-2-ynoxy]propoxy]propan-2-one;ethane
PubChem CID142327644
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name1-[3-[3-[4-(aminomethyl)phenyl]prop-2-ynoxy]propoxy]propan-2-one;ethane
SMILESCC.CC(=O)COCCCOCC#Cc1ccc(CN)cc1
InChIInChI=1S/C16H21NO3.C2H6/c1-14(18)13-20-11-3-10-19-9-2-4-15-5-7-16(12-17)8-6-15;1-2/h5-8H,3,9-13,17H2,1H3;1-2H3
InChIKeyIUYXMHWXDFRAGZ-UHFFFAOYSA-N
XLogP2.54
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.54
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'}

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Related Compounds

1-[3-[3-[4-(methylaminomethyl)phenyl]prop-2-ynoxy]propoxy]propan-2-one
CID 142365185
2-[3-[3-(4-propan-2-ylphenyl)prop-2-ynoxy]propoxy]acetyl fluoride
CID 156729249
ethane;4-(2-oxopropoxymethyl)benzonitrile
CID 142506335
1-[2-ethyl-3-[3-[2-(2-oxopropoxy)ethoxy]prop-1-ynyl]phenyl]butan-1-one
CID 171498134
N-[4-(aminomethyl)phenyl]-2-pentoxyacetamide
CID 43275032
2-[2-[2-[2-(3-phenylprop-2-ynoxy)ethoxy]ethoxy]ethoxy]ethanamine
CID 142548631
1-[4-[3-(3-ethoxypropoxy)prop-1-ynyl]phenyl]-N-methylethanamine
CID 135173952
2-(3-methoxypropoxy)ethyl 4-(aminomethyl)benzoate
CID 103178437
3-[4-[(Z)-2-[(Z)-2-aminoethenyl]but-2-enyl]phenyl]prop-2-ynyl acetate
CID 144614970
4-(4-fluorophenyl)-1-(3-phenylprop-2-ynoxy)but-3-yn-2-one
CID 71423525
[4-(3-pentoxypropoxy)phenyl]methanamine
CID 43275017
benzyl 3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]prop-1-ynyl]benzoate
CID 66586907

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[4-(aminomethyl)phenyl]prop-2-ynoxy]propoxy]propan-2-one;ethane?
The IUPAC name of 1-[3-[3-[4-(aminomethyl)phenyl]prop-2-ynoxy]propoxy]propan-2-one;ethane (CID 142327644) is 1-[3-[3-[4-(aminomethyl)phenyl]prop-2-ynoxy]propoxy]propan-2-one;ethane.
What is the SMILES notation for 1-[3-[3-[4-(aminomethyl)phenyl]prop-2-ynoxy]propoxy]propan-2-one;ethane?
The canonical SMILES for 1-[3-[3-[4-(aminomethyl)phenyl]prop-2-ynoxy]propoxy]propan-2-one;ethane is CC.CC(=O)COCCCOCC#Cc1ccc(CN)cc1.
What is the InChIKey of 1-[3-[3-[4-(aminomethyl)phenyl]prop-2-ynoxy]propoxy]propan-2-one;ethane?
The InChIKey is IUYXMHWXDFRAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3.C2H6/c1-14(18)13-20-11-3-10-19-9-2-4-15-5-7-16(12-17)8-6-15;1-2/h5-8H,3,9-13,17H2,1H3;1-2H3.
What are the key properties of 1-[3-[3-[4-(aminomethyl)phenyl]prop-2-ynoxy]propoxy]propan-2-one;ethane?
1-[3-[3-[4-(aminomethyl)phenyl]prop-2-ynoxy]propoxy]propan-2-one;ethane has a molecular weight of 305.42 g/mol, XLogP of 2.54, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[4-(aminomethyl)phenyl]prop-2-ynoxy]propoxy]propan-2-one;ethane is sourced from PubChem (CID 142327644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).