1-[4-[1-(4-methylphenyl)ethylamino]phenyl]hexane-1,5-dione

C21H25NO2 — CID 157362189

IUPAC1-[4-[1-(4-methylphenyl)ethylamino]phenyl]hexane-1,5-dione
SMILESCC(=O)CCCC(=O)c1ccc(NC(C)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H25NO2/c1-15-7-9-18(10-8-15)17(3)22-20-13-11-19(12-14-20)21(24)6-4-5-16(2)23/h7-14,17,22H,4-6H2,1-3H3
InChIKeyBITPKASLOVQULH-UHFFFAOYSA-N
MW323.44 g/mol
LogP5.11
Rot. Bonds8

About 1-[4-[1-(4-methylphenyl)ethylamino]phenyl]hexane-1,5-dione

1-[4-[1-(4-methylphenyl)ethylamino]phenyl]hexane-1,5-dione (PubChem CID 157362189) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 1-[4-[1-(4-methylphenyl)ethylamino]phenyl]hexane-1,5-dione.

Molecular Properties

Compound Name1-[4-[1-(4-methylphenyl)ethylamino]phenyl]hexane-1,5-dione
PubChem CID157362189
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Name1-[4-[1-(4-methylphenyl)ethylamino]phenyl]hexane-1,5-dione
SMILESCC(=O)CCCC(=O)c1ccc(NC(C)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H25NO2/c1-15-7-9-18(10-8-15)17(3)22-20-13-11-19(12-14-20)21(24)6-4-5-16(2)23/h7-14,17,22H,4-6H2,1-3H3
InChIKeyBITPKASLOVQULH-UHFFFAOYSA-N
XLogP5.11
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.44
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(4-methylphenyl)ethylamino]phenyl]hexane-1,5-dione?
The IUPAC name of 1-[4-[1-(4-methylphenyl)ethylamino]phenyl]hexane-1,5-dione (CID 157362189) is 1-[4-[1-(4-methylphenyl)ethylamino]phenyl]hexane-1,5-dione.
What is the SMILES notation for 1-[4-[1-(4-methylphenyl)ethylamino]phenyl]hexane-1,5-dione?
The canonical SMILES for 1-[4-[1-(4-methylphenyl)ethylamino]phenyl]hexane-1,5-dione is CC(=O)CCCC(=O)c1ccc(NC(C)c2ccc(C)cc2)cc1.
What is the InChIKey of 1-[4-[1-(4-methylphenyl)ethylamino]phenyl]hexane-1,5-dione?
The InChIKey is BITPKASLOVQULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2/c1-15-7-9-18(10-8-15)17(3)22-20-13-11-19(12-14-20)21(24)6-4-5-16(2)23/h7-14,17,22H,4-6H2,1-3H3.
What are the key properties of 1-[4-[1-(4-methylphenyl)ethylamino]phenyl]hexane-1,5-dione?
1-[4-[1-(4-methylphenyl)ethylamino]phenyl]hexane-1,5-dione has a molecular weight of 323.44 g/mol, XLogP of 5.11, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(4-methylphenyl)ethylamino]phenyl]hexane-1,5-dione is sourced from PubChem (CID 157362189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).