6-(4-aminophenoxy)hexan-2-one;ethane;methanamine;propane

C22H48N2O2 — CID 144743016

IUPAC6-(4-aminophenoxy)hexan-2-one;ethane;methanamine;propane
SMILESCC.CC.CC.CC(=O)CCCCOc1ccc(N)cc1.CCC.CN
InChIInChI=1S/C12H17NO2.C3H8.3C2H6.CH5N/c1-10(14)4-2-3-9-15-12-7-5-11(13)6-8-12;1-3-2;4*1-2/h5-8H,2-4,9,13H2,1H3;3H2,1-2H3;3*1-2H3;2H2,1H3
InChIKeyWHRYKLMLHQDDEZ-UHFFFAOYSA-N
MW372.64 g/mol
LogP6.48
Rot. Bonds6

About 6-(4-aminophenoxy)hexan-2-one;ethane;methanamine;propane

6-(4-aminophenoxy)hexan-2-one;ethane;methanamine;propane (PubChem CID 144743016) has the molecular formula C22H48N2O2 and a molecular weight of 372.64 g/mol. Its IUPAC name is 6-(4-aminophenoxy)hexan-2-one;ethane;methanamine;propane.

Molecular Properties

Compound Name6-(4-aminophenoxy)hexan-2-one;ethane;methanamine;propane
PubChem CID144743016
Molecular FormulaC22H48N2O2
Molecular Weight372.64 g/mol
Exact Mass372.37
IUPAC Name6-(4-aminophenoxy)hexan-2-one;ethane;methanamine;propane
SMILESCC.CC.CC.CC(=O)CCCCOc1ccc(N)cc1.CCC.CN
InChIInChI=1S/C12H17NO2.C3H8.3C2H6.CH5N/c1-10(14)4-2-3-9-15-12-7-5-11(13)6-8-12;1-3-2;4*1-2/h5-8H,2-4,9,13H2,1H3;3H2,1-2H3;3*1-2H3;2H2,1H3
InChIKeyWHRYKLMLHQDDEZ-UHFFFAOYSA-N
XLogP6.48
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.64
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

6-(4-fluorophenoxy)hexan-2-one
CID 43793627
6-(4-aminophenoxy)hexanoic acid
CID 3028577
6-(4-butylphenoxy)hexan-2-one
CID 115492852
(4-aminophenyl) 6-(4-aminophenoxy)hexanoate
CID 86294322
6-[4-(4-bromophenyl)phenoxy]hexan-2-one
CID 62033076
4-[19-(4-aminophenoxy)nonadecoxy]aniline
CID 139902778
4-(4-aminophenoxy)butanoic acid
CID 14451763
1-[2-[2-[4-(4-aminophenoxy)butoxy]ethoxy]ethoxy]butan-2-one
CID 142407940
5-(4-aminophenoxy)-1-(4-methylpiperazin-1-yl)pentan-1-one
CID 142712233
azane;ethane;ethene;4-octadecoxyaniline
CID 142260214
4-(4-pentoxyphenyl)butan-2-one
CID 19885189
7-[4-(4-aminophenyl)phenoxy]-N-hydroxyheptanamide
CID 89208200

Frequently Asked Questions

What is the IUPAC name of 6-(4-aminophenoxy)hexan-2-one;ethane;methanamine;propane?
The IUPAC name of 6-(4-aminophenoxy)hexan-2-one;ethane;methanamine;propane (CID 144743016) is 6-(4-aminophenoxy)hexan-2-one;ethane;methanamine;propane.
What is the SMILES notation for 6-(4-aminophenoxy)hexan-2-one;ethane;methanamine;propane?
The canonical SMILES for 6-(4-aminophenoxy)hexan-2-one;ethane;methanamine;propane is CC.CC.CC.CC(=O)CCCCOc1ccc(N)cc1.CCC.CN.
What is the InChIKey of 6-(4-aminophenoxy)hexan-2-one;ethane;methanamine;propane?
The InChIKey is WHRYKLMLHQDDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2.C3H8.3C2H6.CH5N/c1-10(14)4-2-3-9-15-12-7-5-11(13)6-8-12;1-3-2;4*1-2/h5-8H,2-4,9,13H2,1H3;3H2,1-2H3;3*1-2H3;2H2,1H3.
What are the key properties of 6-(4-aminophenoxy)hexan-2-one;ethane;methanamine;propane?
6-(4-aminophenoxy)hexan-2-one;ethane;methanamine;propane has a molecular weight of 372.64 g/mol, XLogP of 6.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-aminophenoxy)hexan-2-one;ethane;methanamine;propane is sourced from PubChem (CID 144743016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).