4-(4-aminophenyl)hexan-2-one;1-methoxy-4-methylbenzene;propane

C23H35NO2 — CID 142449144

IUPAC4-(4-aminophenyl)hexan-2-one;1-methoxy-4-methylbenzene;propane
SMILESCCC.CCC(CC(C)=O)c1ccc(N)cc1.COc1ccc(C)cc1
InChIInChI=1S/C12H17NO.C8H10O.C3H8/c1-3-10(8-9(2)14)11-4-6-12(13)7-5-11;1-7-3-5-8(9-2)6-4-7;1-3-2/h4-7,10H,3,8,13H2,1-2H3;3-6H,1-2H3;3H2,1-2H3
InChIKeySKEOJMISKJUDLB-UHFFFAOYSA-N
MW357.54 g/mol
LogP6.16
Rot. Bonds5

About 4-(4-aminophenyl)hexan-2-one;1-methoxy-4-methylbenzene;propane

4-(4-aminophenyl)hexan-2-one;1-methoxy-4-methylbenzene;propane (PubChem CID 142449144) has the molecular formula C23H35NO2 and a molecular weight of 357.54 g/mol. Its IUPAC name is 4-(4-aminophenyl)hexan-2-one;1-methoxy-4-methylbenzene;propane.

Molecular Properties

Compound Name4-(4-aminophenyl)hexan-2-one;1-methoxy-4-methylbenzene;propane
PubChem CID142449144
Molecular FormulaC23H35NO2
Molecular Weight357.54 g/mol
Exact Mass357.27
IUPAC Name4-(4-aminophenyl)hexan-2-one;1-methoxy-4-methylbenzene;propane
SMILESCCC.CCC(CC(C)=O)c1ccc(N)cc1.COc1ccc(C)cc1
InChIInChI=1S/C12H17NO.C8H10O.C3H8/c1-3-10(8-9(2)14)11-4-6-12(13)7-5-11;1-7-3-5-8(9-2)6-4-7;1-3-2/h4-7,10H,3,8,13H2,1-2H3;3-6H,1-2H3;3H2,1-2H3
InChIKeySKEOJMISKJUDLB-UHFFFAOYSA-N
XLogP6.16
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.54
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methoxy-4-methylbenzene;propane
CID 142064987
(2S)-2-(4-methoxyphenyl)butan-1-amine
CID 15215732
ethyl 2-(4-methoxyphenyl)-3-methylbutanoate
CID 62395214
tetraethyl (2R,3S)-2,3-bis(4-methoxyphenyl)butane-1,1,4,4-tetracarboxylate
CID 10602909
ethyl acetate;4-methylaniline
CID 159639684
N-(1-aminopropan-2-yl)-N-methyl-3-(4-methylphenyl)pentanamide
CID 119581659
(2R)-N-[(1R)-1-(4-methoxyphenyl)propyl]-2-(4-methylphenoxy)propanamide
CID 28956661
N-(1-aminopropan-2-yl)-N-methyl-3-(4-methylphenyl)pentanamide;hydrochloride
CID 119581658
1-methoxy-4-[1-[2-(4-methoxyphenyl)butoxy]butan-2-yl]benzene
CID 139824565
ethyl 2-(4-methoxyanilino)-2-(4-methylphenyl)acetate
CID 102078700
butan-2-one;1-methyl-4-propan-2-ylbenzene
CID 163264285
4-[1-(4-methoxyphenyl)ethyl]aniline
CID 11644284

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminophenyl)hexan-2-one;1-methoxy-4-methylbenzene;propane?
The IUPAC name of 4-(4-aminophenyl)hexan-2-one;1-methoxy-4-methylbenzene;propane (CID 142449144) is 4-(4-aminophenyl)hexan-2-one;1-methoxy-4-methylbenzene;propane.
What is the SMILES notation for 4-(4-aminophenyl)hexan-2-one;1-methoxy-4-methylbenzene;propane?
The canonical SMILES for 4-(4-aminophenyl)hexan-2-one;1-methoxy-4-methylbenzene;propane is CCC.CCC(CC(C)=O)c1ccc(N)cc1.COc1ccc(C)cc1.
What is the InChIKey of 4-(4-aminophenyl)hexan-2-one;1-methoxy-4-methylbenzene;propane?
The InChIKey is SKEOJMISKJUDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO.C8H10O.C3H8/c1-3-10(8-9(2)14)11-4-6-12(13)7-5-11;1-7-3-5-8(9-2)6-4-7;1-3-2/h4-7,10H,3,8,13H2,1-2H3;3-6H,1-2H3;3H2,1-2H3.
What are the key properties of 4-(4-aminophenyl)hexan-2-one;1-methoxy-4-methylbenzene;propane?
4-(4-aminophenyl)hexan-2-one;1-methoxy-4-methylbenzene;propane has a molecular weight of 357.54 g/mol, XLogP of 6.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminophenyl)hexan-2-one;1-methoxy-4-methylbenzene;propane is sourced from PubChem (CID 142449144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).