4-(4-methylphenyl)-3-phenylbutan-2-amine;4-(4-methylphenyl)-3-phenylbutan-2-one

C34H39NO — CID 162155664

IUPAC4-(4-methylphenyl)-3-phenylbutan-2-amine;4-(4-methylphenyl)-3-phenylbutan-2-one
SMILESCC(=O)C(Cc1ccc(C)cc1)c1ccccc1.Cc1ccc(CC(c2ccccc2)C(C)N)cc1
InChIInChI=1S/C17H21N.C17H18O/c2*1-13-8-10-15(11-9-13)12-17(14(2)18)16-6-4-3-5-7-16/h3-11,14,17H,12,18H2,1-2H3;3-11,17H,12H2,1-2H3
InChIKeyZLUFELMFECFUAU-UHFFFAOYSA-N
MW477.69 g/mol
LogP7.58
Rot. Bonds8

About 4-(4-methylphenyl)-3-phenylbutan-2-amine;4-(4-methylphenyl)-3-phenylbutan-2-one

4-(4-methylphenyl)-3-phenylbutan-2-amine;4-(4-methylphenyl)-3-phenylbutan-2-one (PubChem CID 162155664) has the molecular formula C34H39NO and a molecular weight of 477.69 g/mol. Its IUPAC name is 4-(4-methylphenyl)-3-phenylbutan-2-amine;4-(4-methylphenyl)-3-phenylbutan-2-one.

Molecular Properties

Compound Name4-(4-methylphenyl)-3-phenylbutan-2-amine;4-(4-methylphenyl)-3-phenylbutan-2-one
PubChem CID162155664
Molecular FormulaC34H39NO
Molecular Weight477.69 g/mol
Exact Mass477.30
IUPAC Name4-(4-methylphenyl)-3-phenylbutan-2-amine;4-(4-methylphenyl)-3-phenylbutan-2-one
SMILESCC(=O)C(Cc1ccc(C)cc1)c1ccccc1.Cc1ccc(CC(c2ccccc2)C(C)N)cc1
InChIInChI=1S/C17H21N.C17H18O/c2*1-13-8-10-15(11-9-13)12-17(14(2)18)16-6-4-3-5-7-16/h3-11,14,17H,12,18H2,1-2H3;3-11,17H,12H2,1-2H3
InChIKeyZLUFELMFECFUAU-UHFFFAOYSA-N
XLogP7.58
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.69
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-4-(4-fluorophenyl)-3-phenylbutan-2-one
CID 129364574
3-(4-chlorophenyl)-4-(4-methylphenyl)butan-2-amine
CID 19073696
(2S,3S)-4-(4-chlorophenyl)-3-phenylbutan-2-amine;hydrochloride
CID 23404723
2-amino-3-(4-methylphenyl)propanoic acid;hydrobromide
CID 172898206
4-(3-amino-2-phenylbutyl)benzonitrile
CID 22270471
sodium;(2S)-2-amino-3-(4-methylphenyl)propanoic acid;hydroxide
CID 160538956
(3R)-3-(4-chlorophenyl)-4-phenylbutan-2-one
CID 125485256
2-chloro-3-(4-methylphenyl)-1-phenylpropan-1-one
CID 101382183
3-(4-methylphenyl)-1-phenylpentane-1,4-dione
CID 53348977
(2S)-2-amino-3-phenylpropanoic acid;bis((2S)-2-aminopropanoic acid)
CID 67264912
3-[3-amino-1-(4-methylphenyl)butan-2-yl]benzonitrile
CID 154648359
3-(4-methylphenyl)-N-(2,3,4,5,6-pentafluorophenyl)-2-phenylpropanamide
CID 101480409

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-3-phenylbutan-2-amine;4-(4-methylphenyl)-3-phenylbutan-2-one?
The IUPAC name of 4-(4-methylphenyl)-3-phenylbutan-2-amine;4-(4-methylphenyl)-3-phenylbutan-2-one (CID 162155664) is 4-(4-methylphenyl)-3-phenylbutan-2-amine;4-(4-methylphenyl)-3-phenylbutan-2-one.
What is the SMILES notation for 4-(4-methylphenyl)-3-phenylbutan-2-amine;4-(4-methylphenyl)-3-phenylbutan-2-one?
The canonical SMILES for 4-(4-methylphenyl)-3-phenylbutan-2-amine;4-(4-methylphenyl)-3-phenylbutan-2-one is CC(=O)C(Cc1ccc(C)cc1)c1ccccc1.Cc1ccc(CC(c2ccccc2)C(C)N)cc1.
What is the InChIKey of 4-(4-methylphenyl)-3-phenylbutan-2-amine;4-(4-methylphenyl)-3-phenylbutan-2-one?
The InChIKey is ZLUFELMFECFUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N.C17H18O/c2*1-13-8-10-15(11-9-13)12-17(14(2)18)16-6-4-3-5-7-16/h3-11,14,17H,12,18H2,1-2H3;3-11,17H,12H2,1-2H3.
What are the key properties of 4-(4-methylphenyl)-3-phenylbutan-2-amine;4-(4-methylphenyl)-3-phenylbutan-2-one?
4-(4-methylphenyl)-3-phenylbutan-2-amine;4-(4-methylphenyl)-3-phenylbutan-2-one has a molecular weight of 477.69 g/mol, XLogP of 7.58, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-3-phenylbutan-2-amine;4-(4-methylphenyl)-3-phenylbutan-2-one is sourced from PubChem (CID 162155664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).