1-(5-chloro-2,3-dimethoxyphenyl)-3-(dimethylamino)propan-1-one

C13H18ClNO3 — CID 3088210

IUPAC1-(5-chloro-2,3-dimethoxyphenyl)-3-(dimethylamino)propan-1-one
SMILESCOc1cc(Cl)cc(C(=O)CCN(C)C)c1OC
InChIInChI=1S/C13H18ClNO3/c1-15(2)6-5-11(16)10-7-9(14)8-12(17-3)13(10)18-4/h7-8H,5-6H2,1-4H3
InChIKeyCNUAPERFOJKNLD-UHFFFAOYSA-N
MW271.74 g/mol
LogP2.49
Rot. Bonds6

About 1-(5-chloro-2,3-dimethoxyphenyl)-3-(dimethylamino)propan-1-one

1-(5-chloro-2,3-dimethoxyphenyl)-3-(dimethylamino)propan-1-one (PubChem CID 3088210) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is 1-(5-chloro-2,3-dimethoxyphenyl)-3-(dimethylamino)propan-1-one.

Molecular Properties

Compound Name1-(5-chloro-2,3-dimethoxyphenyl)-3-(dimethylamino)propan-1-one
PubChem CID3088210
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC Name1-(5-chloro-2,3-dimethoxyphenyl)-3-(dimethylamino)propan-1-one
SMILESCOc1cc(Cl)cc(C(=O)CCN(C)C)c1OC
InChIInChI=1S/C13H18ClNO3/c1-15(2)6-5-11(16)10-7-9(14)8-12(17-3)13(10)18-4/h7-8H,5-6H2,1-4H3
InChIKeyCNUAPERFOJKNLD-UHFFFAOYSA-N
XLogP2.49
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-1-(3,5-dichloro-2-methoxyphenyl)propan-1-one
CID 82296158
1-(2,5-dichlorophenyl)-3-(dimethylamino)propan-1-one;hydrochloride
CID 127255589
1-(5-chloro-2-hydroxyphenyl)-3-(dimethylamino)propan-1-one
CID 12572233
3-amino-1-(5-chloro-3-methoxy-2-methylphenyl)propan-1-one
CID 117327645
4-(3,5-dichloro-2-methoxyphenyl)-4-oxobutanal
CID 14431138
3-(5-chloro-2,3-dimethoxyphenyl)propanoic acid
CID 117363654
5-chloro-3-methoxy-2-(methoxymethoxy)benzoic acid
CID 104665647
3-chloro-1-(3,4,5-trimethoxyphenyl)propan-1-one
CID 67816267
1-(5-chloro-2-hydroxyphenyl)-5-(dimethylamino)pentan-1-one
CID 160849157
1-(3-bromo-5-chloro-2-methoxyphenyl)propan-1-one
CID 82630867
3-[3-chloro-4-[2-(dimethylamino)ethoxy]-5-methoxyphenyl]propanoic acid
CID 20985106
5-[2-(dimethylamino)ethylsulfonyl]-2,3-dimethoxybenzoic acid
CID 43316900

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2,3-dimethoxyphenyl)-3-(dimethylamino)propan-1-one?
The IUPAC name of 1-(5-chloro-2,3-dimethoxyphenyl)-3-(dimethylamino)propan-1-one (CID 3088210) is 1-(5-chloro-2,3-dimethoxyphenyl)-3-(dimethylamino)propan-1-one.
What is the SMILES notation for 1-(5-chloro-2,3-dimethoxyphenyl)-3-(dimethylamino)propan-1-one?
The canonical SMILES for 1-(5-chloro-2,3-dimethoxyphenyl)-3-(dimethylamino)propan-1-one is COc1cc(Cl)cc(C(=O)CCN(C)C)c1OC.
What is the InChIKey of 1-(5-chloro-2,3-dimethoxyphenyl)-3-(dimethylamino)propan-1-one?
The InChIKey is CNUAPERFOJKNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3/c1-15(2)6-5-11(16)10-7-9(14)8-12(17-3)13(10)18-4/h7-8H,5-6H2,1-4H3.
What are the key properties of 1-(5-chloro-2,3-dimethoxyphenyl)-3-(dimethylamino)propan-1-one?
1-(5-chloro-2,3-dimethoxyphenyl)-3-(dimethylamino)propan-1-one has a molecular weight of 271.74 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2,3-dimethoxyphenyl)-3-(dimethylamino)propan-1-one is sourced from PubChem (CID 3088210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).