N,N-dimethylpropan-2-amine;4-ethylphenol;2-(4-hydroxyphenyl)acetic acid;toluene

C28H39NO4 — CID 159640295

IUPACN,N-dimethylpropan-2-amine;4-ethylphenol;2-(4-hydroxyphenyl)acetic acid;toluene
SMILESCC(C)N(C)C.CCc1ccc(O)cc1.Cc1ccccc1.O=C(O)Cc1ccc(O)cc1
InChIInChI=1S/C8H8O3.C8H10O.C7H8.C5H13N/c9-7-3-1-6(2-4-7)5-8(10)11;1-2-7-3-5-8(9)6-4-7;1-7-5-3-2-4-6-7;1-5(2)6(3)4/h1-4,9H,5H2,(H,10,11);3-6,9H,2H2,1H3;2-6H,1H3;5H,1-4H3
InChIKeyMQGNXDCFKIMFEB-UHFFFAOYSA-N
MW453.62 g/mol
LogP5.93
Rot. Bonds4

About N,N-dimethylpropan-2-amine;4-ethylphenol;2-(4-hydroxyphenyl)acetic acid;toluene

N,N-dimethylpropan-2-amine;4-ethylphenol;2-(4-hydroxyphenyl)acetic acid;toluene (PubChem CID 159640295) has the molecular formula C28H39NO4 and a molecular weight of 453.62 g/mol. Its IUPAC name is N,N-dimethylpropan-2-amine;4-ethylphenol;2-(4-hydroxyphenyl)acetic acid;toluene.

Molecular Properties

Compound NameN,N-dimethylpropan-2-amine;4-ethylphenol;2-(4-hydroxyphenyl)acetic acid;toluene
PubChem CID159640295
Molecular FormulaC28H39NO4
Molecular Weight453.62 g/mol
Exact Mass453.29
IUPAC NameN,N-dimethylpropan-2-amine;4-ethylphenol;2-(4-hydroxyphenyl)acetic acid;toluene
SMILESCC(C)N(C)C.CCc1ccc(O)cc1.Cc1ccccc1.O=C(O)Cc1ccc(O)cc1
InChIInChI=1S/C8H8O3.C8H10O.C7H8.C5H13N/c9-7-3-1-6(2-4-7)5-8(10)11;1-2-7-3-5-8(9)6-4-7;1-7-5-3-2-4-6-7;1-5(2)6(3)4/h1-4,9H,5H2,(H,10,11);3-6,9H,2H2,1H3;2-6H,1H3;5H,1-4H3
InChIKeyMQGNXDCFKIMFEB-UHFFFAOYSA-N
XLogP5.93
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.62
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethylpropan-2-amine;4-ethylphenol;2-(4-hydroxyphenyl)acetic acid;toluene?
The IUPAC name of N,N-dimethylpropan-2-amine;4-ethylphenol;2-(4-hydroxyphenyl)acetic acid;toluene (CID 159640295) is N,N-dimethylpropan-2-amine;4-ethylphenol;2-(4-hydroxyphenyl)acetic acid;toluene.
What is the SMILES notation for N,N-dimethylpropan-2-amine;4-ethylphenol;2-(4-hydroxyphenyl)acetic acid;toluene?
The canonical SMILES for N,N-dimethylpropan-2-amine;4-ethylphenol;2-(4-hydroxyphenyl)acetic acid;toluene is CC(C)N(C)C.CCc1ccc(O)cc1.Cc1ccccc1.O=C(O)Cc1ccc(O)cc1.
What is the InChIKey of N,N-dimethylpropan-2-amine;4-ethylphenol;2-(4-hydroxyphenyl)acetic acid;toluene?
The InChIKey is MQGNXDCFKIMFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3.C8H10O.C7H8.C5H13N/c9-7-3-1-6(2-4-7)5-8(10)11;1-2-7-3-5-8(9)6-4-7;1-7-5-3-2-4-6-7;1-5(2)6(3)4/h1-4,9H,5H2,(H,10,11);3-6,9H,2H2,1H3;2-6H,1H3;5H,1-4H3.
What are the key properties of N,N-dimethylpropan-2-amine;4-ethylphenol;2-(4-hydroxyphenyl)acetic acid;toluene?
N,N-dimethylpropan-2-amine;4-ethylphenol;2-(4-hydroxyphenyl)acetic acid;toluene has a molecular weight of 453.62 g/mol, XLogP of 5.93, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethylpropan-2-amine;4-ethylphenol;2-(4-hydroxyphenyl)acetic acid;toluene is sourced from PubChem (CID 159640295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).