3-(4-methoxy-2,3-dimethylphenyl)-2-methyl-1-pyrrolidin-1-ylpropan-1-one;hydrochloride

C17H26ClNO2 — CID 70514708

IUPAC3-(4-methoxy-2,3-dimethylphenyl)-2-methyl-1-pyrrolidin-1-ylpropan-1-one;hydrochloride
SMILESCOc1ccc(CC(C)C(=O)N2CCCC2)c(C)c1C.Cl
InChIInChI=1S/C17H25NO2.ClH/c1-12(17(19)18-9-5-6-10-18)11-15-7-8-16(20-4)14(3)13(15)2;/h7-8,12H,5-6,9-11H2,1-4H3;1H
InChIKeyDNTZAVLRIPEBAN-UHFFFAOYSA-N
MW311.85 g/mol
LogP3.53
Rot. Bonds4

About 3-(4-methoxy-2,3-dimethylphenyl)-2-methyl-1-pyrrolidin-1-ylpropan-1-one;hydrochloride

3-(4-methoxy-2,3-dimethylphenyl)-2-methyl-1-pyrrolidin-1-ylpropan-1-one;hydrochloride (PubChem CID 70514708) has the molecular formula C17H26ClNO2 and a molecular weight of 311.85 g/mol. Its IUPAC name is 3-(4-methoxy-2,3-dimethylphenyl)-2-methyl-1-pyrrolidin-1-ylpropan-1-one;hydrochloride.

Molecular Properties

Compound Name3-(4-methoxy-2,3-dimethylphenyl)-2-methyl-1-pyrrolidin-1-ylpropan-1-one;hydrochloride
PubChem CID70514708
Molecular FormulaC17H26ClNO2
Molecular Weight311.85 g/mol
Exact Mass311.17
IUPAC Name3-(4-methoxy-2,3-dimethylphenyl)-2-methyl-1-pyrrolidin-1-ylpropan-1-one;hydrochloride
SMILESCOc1ccc(CC(C)C(=O)N2CCCC2)c(C)c1C.Cl
InChIInChI=1S/C17H25NO2.ClH/c1-12(17(19)18-9-5-6-10-18)11-15-7-8-16(20-4)14(3)13(15)2;/h7-8,12H,5-6,9-11H2,1-4H3;1H
InChIKeyDNTZAVLRIPEBAN-UHFFFAOYSA-N
XLogP3.53
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.85
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-methoxy-2,3-dimethylphenyl)-2-methyl-1-pyrrolidin-1-ylpropan-1-one
CID 70514709
1-[4-[2-(2,4-dimethoxy-3-methylphenyl)acetyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110806370
2-[(4-methoxy-2,3-dimethylphenyl)methyl]propanedioic acid
CID 170895399
2-ethyl-1-[4-[2-(4-methoxy-2,3-dimethylphenyl)acetyl]piperazin-1-yl]butan-1-one
CID 110801838
1-[4-[2-(4-methoxy-2,3-dimethylphenyl)acetyl]-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
CID 110809566
3-(4-chloro-2-methoxyphenyl)-2-methyl-1-piperazin-1-ylpropan-1-one
CID 142918406
azepan-1-yl-(4-methoxy-2,3-dimethylphenyl)methanone
CID 110763192
methyl 1-[3-(3,4-dimethoxyphenyl)-2-methylpropanoyl]piperidine-3-carboxylate
CID 112531591
3-(3,4-dimethoxyphenyl)-1-(4-ethylpiperazin-1-yl)-2-methylpropan-1-one
CID 84575608
3-(2-bromo-5-chlorophenyl)-2-methyl-1-pyrrolidin-1-ylpropan-1-one
CID 58222122
2-amino-2-(3-ethyl-4-methoxyphenyl)-1-pyrrolidin-1-ylethanone
CID 116851315
1-[4-(2-methoxy-5-methylbenzoyl)piperazin-1-yl]-2-methylpropan-1-one
CID 51211834

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-2,3-dimethylphenyl)-2-methyl-1-pyrrolidin-1-ylpropan-1-one;hydrochloride?
The IUPAC name of 3-(4-methoxy-2,3-dimethylphenyl)-2-methyl-1-pyrrolidin-1-ylpropan-1-one;hydrochloride (CID 70514708) is 3-(4-methoxy-2,3-dimethylphenyl)-2-methyl-1-pyrrolidin-1-ylpropan-1-one;hydrochloride.
What is the SMILES notation for 3-(4-methoxy-2,3-dimethylphenyl)-2-methyl-1-pyrrolidin-1-ylpropan-1-one;hydrochloride?
The canonical SMILES for 3-(4-methoxy-2,3-dimethylphenyl)-2-methyl-1-pyrrolidin-1-ylpropan-1-one;hydrochloride is COc1ccc(CC(C)C(=O)N2CCCC2)c(C)c1C.Cl.
What is the InChIKey of 3-(4-methoxy-2,3-dimethylphenyl)-2-methyl-1-pyrrolidin-1-ylpropan-1-one;hydrochloride?
The InChIKey is DNTZAVLRIPEBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2.ClH/c1-12(17(19)18-9-5-6-10-18)11-15-7-8-16(20-4)14(3)13(15)2;/h7-8,12H,5-6,9-11H2,1-4H3;1H.
What are the key properties of 3-(4-methoxy-2,3-dimethylphenyl)-2-methyl-1-pyrrolidin-1-ylpropan-1-one;hydrochloride?
3-(4-methoxy-2,3-dimethylphenyl)-2-methyl-1-pyrrolidin-1-ylpropan-1-one;hydrochloride has a molecular weight of 311.85 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-2,3-dimethylphenyl)-2-methyl-1-pyrrolidin-1-ylpropan-1-one;hydrochloride is sourced from PubChem (CID 70514708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).