3-(2-methylpropylamino)-1-(2,3,5,6-tetramethylphenyl)propan-1-one

C17H27NO — CID 94274261

IUPAC3-(2-methylpropylamino)-1-(2,3,5,6-tetramethylphenyl)propan-1-one
SMILESCc1cc(C)c(C)c(C(=O)CCNCC(C)C)c1C
InChIInChI=1S/C17H27NO/c1-11(2)10-18-8-7-16(19)17-14(5)12(3)9-13(4)15(17)6/h9,11,18H,7-8,10H2,1-6H3
InChIKeyHOTSVUNVGPCDBG-UHFFFAOYSA-N
MW261.41 g/mol
LogP3.74
Rot. Bonds6

About 3-(2-methylpropylamino)-1-(2,3,5,6-tetramethylphenyl)propan-1-one

3-(2-methylpropylamino)-1-(2,3,5,6-tetramethylphenyl)propan-1-one (PubChem CID 94274261) has the molecular formula C17H27NO and a molecular weight of 261.41 g/mol. Its IUPAC name is 3-(2-methylpropylamino)-1-(2,3,5,6-tetramethylphenyl)propan-1-one.

Molecular Properties

Compound Name3-(2-methylpropylamino)-1-(2,3,5,6-tetramethylphenyl)propan-1-one
PubChem CID94274261
Molecular FormulaC17H27NO
Molecular Weight261.41 g/mol
Exact Mass261.21
IUPAC Name3-(2-methylpropylamino)-1-(2,3,5,6-tetramethylphenyl)propan-1-one
SMILESCc1cc(C)c(C)c(C(=O)CCNCC(C)C)c1C
InChIInChI=1S/C17H27NO/c1-11(2)10-18-8-7-16(19)17-14(5)12(3)9-13(4)15(17)6/h9,11,18H,7-8,10H2,1-6H3
InChIKeyHOTSVUNVGPCDBG-UHFFFAOYSA-N
XLogP3.74
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-amino-4-methylphenyl)-3-(2-methylpropylamino)propan-1-one
CID 98014784
3-hydroxy-1-(2,3,5,6-tetramethylphenyl)propan-1-one
CID 82283322
3-(cyclopropylamino)-1-(2,3,5,6-tetramethylphenyl)propan-1-one
CID 94266322
3-amino-1-(2,3,5,6-tetramethylphenyl)butan-1-one
CID 116915587
3-(dimethylamino)-1-(2,3,5,6-tetramethylphenyl)propan-1-one
CID 82116294
N-methyl-5-oxo-5-(2,3,5,6-tetramethylphenyl)pentanamide
CID 94273911
2,3,4,6-tetramethyl-N-(2-methylpropyl)benzamide
CID 123912379
3-oxo-3-(2,3,5,6-tetramethylphenyl)propanal
CID 82469980
3-methyl-5-oxo-5-(2,3,5,6-tetramethylphenyl)pentanoic acid
CID 24727227
ethyl 4-oxo-4-(2,3,5,6-tetramethylphenyl)butanoate
CID 24727732
N-(4-methylphenyl)-3-(2-methylpropylamino)propanamide
CID 109012816
2-methyl-3-oxo-3-(2,3,5,6-tetramethylphenyl)propanoic acid
CID 116918196

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropylamino)-1-(2,3,5,6-tetramethylphenyl)propan-1-one?
The IUPAC name of 3-(2-methylpropylamino)-1-(2,3,5,6-tetramethylphenyl)propan-1-one (CID 94274261) is 3-(2-methylpropylamino)-1-(2,3,5,6-tetramethylphenyl)propan-1-one.
What is the SMILES notation for 3-(2-methylpropylamino)-1-(2,3,5,6-tetramethylphenyl)propan-1-one?
The canonical SMILES for 3-(2-methylpropylamino)-1-(2,3,5,6-tetramethylphenyl)propan-1-one is Cc1cc(C)c(C)c(C(=O)CCNCC(C)C)c1C.
What is the InChIKey of 3-(2-methylpropylamino)-1-(2,3,5,6-tetramethylphenyl)propan-1-one?
The InChIKey is HOTSVUNVGPCDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO/c1-11(2)10-18-8-7-16(19)17-14(5)12(3)9-13(4)15(17)6/h9,11,18H,7-8,10H2,1-6H3.
What are the key properties of 3-(2-methylpropylamino)-1-(2,3,5,6-tetramethylphenyl)propan-1-one?
3-(2-methylpropylamino)-1-(2,3,5,6-tetramethylphenyl)propan-1-one has a molecular weight of 261.41 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropylamino)-1-(2,3,5,6-tetramethylphenyl)propan-1-one is sourced from PubChem (CID 94274261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).