(2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)hexane-1,5-dione

C16H23NO3 — CID 70868340

IUPAC(2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)hexane-1,5-dione
SMILESCOc1cccc(C(=O)[C@H](CCC(C)=O)CN(C)C)c1
InChIInChI=1S/C16H23NO3/c1-12(18)8-9-14(11-17(2)3)16(19)13-6-5-7-15(10-13)20-4/h5-7,10,14H,8-9,11H2,1-4H3/t14-/m1/s1
InChIKeyAICGUCFTTXEHDQ-CQSZACIVSA-N
MW277.36 g/mol
LogP2.42
Rot. Bonds8

About (2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)hexane-1,5-dione

(2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)hexane-1,5-dione (PubChem CID 70868340) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is (2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)hexane-1,5-dione.

Molecular Properties

Compound Name(2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)hexane-1,5-dione
PubChem CID70868340
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name(2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)hexane-1,5-dione
SMILESCOc1cccc(C(=O)[C@H](CCC(C)=O)CN(C)C)c1
InChIInChI=1S/C16H23NO3/c1-12(18)8-9-14(11-17(2)3)16(19)13-6-5-7-15(10-13)20-4/h5-7,10,14H,8-9,11H2,1-4H3/t14-/m1/s1
InChIKeyAICGUCFTTXEHDQ-CQSZACIVSA-N
XLogP2.42
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(3,4-difluorophenyl)methyl]-3-(dimethylamino)-1-(3-methoxyphenyl)propan-1-one;hydrochloride
CID 70009309
(2S,5S)-2,5-bis[(dimethylamino)methyl]-1,6-bis(4-methoxyphenyl)hexane-1,6-dione
CID 40877312
3-(3-methoxyphenyl)-N,N,2,4-tetramethylpent-3-en-1-amine
CID 18974556
3-(dimethylamino)-2-[(dimethylamino)methyl]-1-(4-methoxyphenyl)propan-1-one;hydrochloride
CID 54607588
(Z)-5-(dimethylamino)-4-[(dimethylamino)methyl]-1-(3-methoxyphenyl)pent-1-en-3-one
CID 92858992
5-(3-methoxyphenyl)hexan-2-one
CID 83928904
2,2-difluoro-1-(3-methoxyphenyl)ethanone
CID 91636166
2-methoxy-1,3-bis(3-methoxyphenyl)propane-1,3-dione
CID 139919860
2-[[1-(3-methoxyphenyl)-1-oxopropan-2-yl]-methylamino]acetic acid
CID 112513433
2-methoxy-1-(3-methoxyphenyl)pentan-1-one
CID 116708051
2-chloro-1-(3-methoxyphenyl)propan-1-one
CID 45080933
(2R)-3-(3-methoxyphenyl)-N,N,2-trimethylpent-3-en-1-amine;hydrochloride
CID 68978286

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)hexane-1,5-dione?
The IUPAC name of (2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)hexane-1,5-dione (CID 70868340) is (2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)hexane-1,5-dione.
What is the SMILES notation for (2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)hexane-1,5-dione?
The canonical SMILES for (2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)hexane-1,5-dione is COc1cccc(C(=O)[C@H](CCC(C)=O)CN(C)C)c1.
What is the InChIKey of (2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)hexane-1,5-dione?
The InChIKey is AICGUCFTTXEHDQ-CQSZACIVSA-N. The full InChI is InChI=1S/C16H23NO3/c1-12(18)8-9-14(11-17(2)3)16(19)13-6-5-7-15(10-13)20-4/h5-7,10,14H,8-9,11H2,1-4H3/t14-/m1/s1.
What are the key properties of (2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)hexane-1,5-dione?
(2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)hexane-1,5-dione has a molecular weight of 277.36 g/mol, XLogP of 2.42, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)hexane-1,5-dione is sourced from PubChem (CID 70868340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).