1-[4-[[2-amino-2-(hydroxymethyl)butoxy]methyl]-3-chlorophenyl]-4-(2,4-dimethylphenyl)butan-1-one

C24H32ClNO3 — CID 11154303

IUPAC1-[4-[[2-amino-2-(hydroxymethyl)butoxy]methyl]-3-chlorophenyl]-4-(2,4-dimethylphenyl)butan-1-one
SMILESCCC(N)(CO)COCc1ccc(C(=O)CCCc2ccc(C)cc2C)cc1Cl
InChIInChI=1S/C24H32ClNO3/c1-4-24(26,15-27)16-29-14-21-11-10-20(13-22(21)25)23(28)7-5-6-19-9-8-17(2)12-18(19)3/h8-13,27H,4-7,14-16,26H2,1-3H3
InChIKeyHQVYMOIQJLTFTK-UHFFFAOYSA-N
MW417.98 g/mol
LogP4.78
Rot. Bonds11

About 1-[4-[[2-amino-2-(hydroxymethyl)butoxy]methyl]-3-chlorophenyl]-4-(2,4-dimethylphenyl)butan-1-one

1-[4-[[2-amino-2-(hydroxymethyl)butoxy]methyl]-3-chlorophenyl]-4-(2,4-dimethylphenyl)butan-1-one (PubChem CID 11154303) has the molecular formula C24H32ClNO3 and a molecular weight of 417.98 g/mol. Its IUPAC name is 1-[4-[[2-amino-2-(hydroxymethyl)butoxy]methyl]-3-chlorophenyl]-4-(2,4-dimethylphenyl)butan-1-one.

Molecular Properties

Compound Name1-[4-[[2-amino-2-(hydroxymethyl)butoxy]methyl]-3-chlorophenyl]-4-(2,4-dimethylphenyl)butan-1-one
PubChem CID11154303
Molecular FormulaC24H32ClNO3
Molecular Weight417.98 g/mol
Exact Mass417.21
IUPAC Name1-[4-[[2-amino-2-(hydroxymethyl)butoxy]methyl]-3-chlorophenyl]-4-(2,4-dimethylphenyl)butan-1-one
SMILESCCC(N)(CO)COCc1ccc(C(=O)CCCc2ccc(C)cc2C)cc1Cl
InChIInChI=1S/C24H32ClNO3/c1-4-24(26,15-27)16-29-14-21-11-10-20(13-22(21)25)23(28)7-5-6-19-9-8-17(2)12-18(19)3/h8-13,27H,4-7,14-16,26H2,1-3H3
InChIKeyHQVYMOIQJLTFTK-UHFFFAOYSA-N
XLogP4.78
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.98
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

CID 118707200
CID 118707200
CID 118707202
CID 118707202
CID 118707196
CID 118707196
CID 118707201
CID 118707201
CID 118707203
CID 118707203
CID 118707204
CID 118707204
CID 11291218
CID 11291218
CID 68964725
CID 68964725
CID 138970821
CID 138970821
CID 91864693
CID 91864693
CID 102143309
CID 102143309
CID 102143310
CID 102143310

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-amino-2-(hydroxymethyl)butoxy]methyl]-3-chlorophenyl]-4-(2,4-dimethylphenyl)butan-1-one?
The IUPAC name of 1-[4-[[2-amino-2-(hydroxymethyl)butoxy]methyl]-3-chlorophenyl]-4-(2,4-dimethylphenyl)butan-1-one (CID 11154303) is 1-[4-[[2-amino-2-(hydroxymethyl)butoxy]methyl]-3-chlorophenyl]-4-(2,4-dimethylphenyl)butan-1-one.
What is the SMILES notation for 1-[4-[[2-amino-2-(hydroxymethyl)butoxy]methyl]-3-chlorophenyl]-4-(2,4-dimethylphenyl)butan-1-one?
The canonical SMILES for 1-[4-[[2-amino-2-(hydroxymethyl)butoxy]methyl]-3-chlorophenyl]-4-(2,4-dimethylphenyl)butan-1-one is CCC(N)(CO)COCc1ccc(C(=O)CCCc2ccc(C)cc2C)cc1Cl.
What is the InChIKey of 1-[4-[[2-amino-2-(hydroxymethyl)butoxy]methyl]-3-chlorophenyl]-4-(2,4-dimethylphenyl)butan-1-one?
The InChIKey is HQVYMOIQJLTFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClNO3/c1-4-24(26,15-27)16-29-14-21-11-10-20(13-22(21)25)23(28)7-5-6-19-9-8-17(2)12-18(19)3/h8-13,27H,4-7,14-16,26H2,1-3H3.
What are the key properties of 1-[4-[[2-amino-2-(hydroxymethyl)butoxy]methyl]-3-chlorophenyl]-4-(2,4-dimethylphenyl)butan-1-one?
1-[4-[[2-amino-2-(hydroxymethyl)butoxy]methyl]-3-chlorophenyl]-4-(2,4-dimethylphenyl)butan-1-one has a molecular weight of 417.98 g/mol, XLogP of 4.78, 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]-3-chlorophenyl]-4-(2,4-dimethylphenyl)butan-1-one is sourced from PubChem (CID 11154303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).