1-[4-[[2-amino-2-(hydroxymethyl)butoxy]methyl]phenyl]-4-(2,5-dimethylphenyl)butan-1-one

C24H33NO3 — CID 11176553

IUPAC1-[4-[[2-amino-2-(hydroxymethyl)butoxy]methyl]phenyl]-4-(2,5-dimethylphenyl)butan-1-one
SMILESCCC(N)(CO)COCc1ccc(C(=O)CCCc2cc(C)ccc2C)cc1
InChIInChI=1S/C24H33NO3/c1-4-24(25,16-26)17-28-15-20-10-12-21(13-11-20)23(27)7-5-6-22-14-18(2)8-9-19(22)3/h8-14,26H,4-7,15-17,25H2,1-3H3
InChIKeyPODQDGBEJGEPAX-UHFFFAOYSA-N
MW383.53 g/mol
LogP4.13
Rot. Bonds11

About 1-[4-[[2-amino-2-(hydroxymethyl)butoxy]methyl]phenyl]-4-(2,5-dimethylphenyl)butan-1-one

1-[4-[[2-amino-2-(hydroxymethyl)butoxy]methyl]phenyl]-4-(2,5-dimethylphenyl)butan-1-one (PubChem CID 11176553) has the molecular formula C24H33NO3 and a molecular weight of 383.53 g/mol. Its IUPAC name is 1-[4-[[2-amino-2-(hydroxymethyl)butoxy]methyl]phenyl]-4-(2,5-dimethylphenyl)butan-1-one.

Molecular Properties

Compound Name1-[4-[[2-amino-2-(hydroxymethyl)butoxy]methyl]phenyl]-4-(2,5-dimethylphenyl)butan-1-one
PubChem CID11176553
Molecular FormulaC24H33NO3
Molecular Weight383.53 g/mol
Exact Mass383.25
IUPAC Name1-[4-[[2-amino-2-(hydroxymethyl)butoxy]methyl]phenyl]-4-(2,5-dimethylphenyl)butan-1-one
SMILESCCC(N)(CO)COCc1ccc(C(=O)CCCc2cc(C)ccc2C)cc1
InChIInChI=1S/C24H33NO3/c1-4-24(25,16-26)17-28-15-20-10-12-21(13-11-20)23(27)7-5-6-22-14-18(2)8-9-19(22)3/h8-14,26H,4-7,15-17,25H2,1-3H3
InChIKeyPODQDGBEJGEPAX-UHFFFAOYSA-N
XLogP4.13
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.53
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-amino-2-(hydroxymethyl)butoxy]methyl]phenyl]-4-(2,5-dimethylphenyl)butan-1-one?
The IUPAC name of 1-[4-[[2-amino-2-(hydroxymethyl)butoxy]methyl]phenyl]-4-(2,5-dimethylphenyl)butan-1-one (CID 11176553) is 1-[4-[[2-amino-2-(hydroxymethyl)butoxy]methyl]phenyl]-4-(2,5-dimethylphenyl)butan-1-one.
What is the SMILES notation for 1-[4-[[2-amino-2-(hydroxymethyl)butoxy]methyl]phenyl]-4-(2,5-dimethylphenyl)butan-1-one?
The canonical SMILES for 1-[4-[[2-amino-2-(hydroxymethyl)butoxy]methyl]phenyl]-4-(2,5-dimethylphenyl)butan-1-one is CCC(N)(CO)COCc1ccc(C(=O)CCCc2cc(C)ccc2C)cc1.
What is the InChIKey of 1-[4-[[2-amino-2-(hydroxymethyl)butoxy]methyl]phenyl]-4-(2,5-dimethylphenyl)butan-1-one?
The InChIKey is PODQDGBEJGEPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO3/c1-4-24(25,16-26)17-28-15-20-10-12-21(13-11-20)23(27)7-5-6-22-14-18(2)8-9-19(22)3/h8-14,26H,4-7,15-17,25H2,1-3H3.
What are the key properties of 1-[4-[[2-amino-2-(hydroxymethyl)butoxy]methyl]phenyl]-4-(2,5-dimethylphenyl)butan-1-one?
1-[4-[[2-amino-2-(hydroxymethyl)butoxy]methyl]phenyl]-4-(2,5-dimethylphenyl)butan-1-one has a molecular weight of 383.53 g/mol, XLogP of 4.13, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-amino-2-(hydroxymethyl)butoxy]methyl]phenyl]-4-(2,5-dimethylphenyl)butan-1-one is sourced from PubChem (CID 11176553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).