1-(3,4-dimethylphenyl)-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]ethanone

C17H25NO3 — CID 114950501

IUPAC1-(3,4-dimethylphenyl)-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]ethanone
SMILESCc1ccc(C(=O)CN(C)CC2(O)CCOCC2)cc1C
InChIInChI=1S/C17H25NO3/c1-13-4-5-15(10-14(13)2)16(19)11-18(3)12-17(20)6-8-21-9-7-17/h4-5,10,20H,6-9,11-12H2,1-3H3
InChIKeyWUQJTYGHBKZQQT-UHFFFAOYSA-N
MW291.39 g/mol
LogP1.96
Rot. Bonds5

About 1-(3,4-dimethylphenyl)-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]ethanone

1-(3,4-dimethylphenyl)-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]ethanone (PubChem CID 114950501) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]ethanone.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]ethanone
PubChem CID114950501
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name1-(3,4-dimethylphenyl)-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]ethanone
SMILESCc1ccc(C(=O)CN(C)CC2(O)CCOCC2)cc1C
InChIInChI=1S/C17H25NO3/c1-13-4-5-15(10-14(13)2)16(19)11-18(3)12-17(20)6-8-21-9-7-17/h4-5,10,20H,6-9,11-12H2,1-3H3
InChIKeyWUQJTYGHBKZQQT-UHFFFAOYSA-N
XLogP1.96
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(3,4-dimethylphenyl)methyl-methylamino]methyl]oxan-4-ol
CID 114952780
1-(2,5-dichlorophenyl)-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]ethanone
CID 114950486
1-(2,4-difluorophenyl)-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]ethanone
CID 114950493
4-amino-N-[(4-hydroxyoxan-4-yl)methyl]-N,3-dimethylbenzamide
CID 114946885
3-amino-N-[(4-hydroxyoxan-4-yl)methyl]-N,4-dimethylbenzamide
CID 114946931
2-[2-(dimethylamino)ethyl-methylamino]-1-(3,4-dimethylphenyl)ethanone
CID 63701272
1-(3,4-dimethylphenyl)-2-[methyl(oxan-3-ylmethyl)amino]ethanone
CID 63713632
1-(4-fluorophenyl)-2-[(1-hydroxycyclopentyl)methyl-methylamino]ethanone
CID 114950412
1-(3-chlorophenyl)-2-[(1-hydroxycyclopentyl)methyl-methylamino]ethanone
CID 114950454
(4-aminooxan-4-yl)-(3,4-dimethylphenyl)methanone
CID 116604621
4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2-methylbenzoic acid
CID 114949896
1-(3,4-dimethylphenyl)-2-[methyl(2-methylsulfonylethyl)amino]ethanone
CID 79850026

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]ethanone?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]ethanone (CID 114950501) is 1-(3,4-dimethylphenyl)-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]ethanone.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]ethanone?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]ethanone is Cc1ccc(C(=O)CN(C)CC2(O)CCOCC2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]ethanone?
The InChIKey is WUQJTYGHBKZQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-13-4-5-15(10-14(13)2)16(19)11-18(3)12-17(20)6-8-21-9-7-17/h4-5,10,20H,6-9,11-12H2,1-3H3.
What are the key properties of 1-(3,4-dimethylphenyl)-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]ethanone?
1-(3,4-dimethylphenyl)-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]ethanone has a molecular weight of 291.39 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]ethanone is sourced from PubChem (CID 114950501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).