4-amino-1-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-3-methoxybutan-1-one

C17H26N2O2 — CID 120593188

IUPAC4-amino-1-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-3-methoxybutan-1-one
SMILESCOC(CN)CC(=O)N1CCCC1c1cccc(C)c1C
InChIInChI=1S/C17H26N2O2/c1-12-6-4-7-15(13(12)2)16-8-5-9-19(16)17(20)10-14(11-18)21-3/h4,6-7,14,16H,5,8-11,18H2,1-3H3
InChIKeyDBVIBEMOEVMKFQ-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.33
Rot. Bonds5

About 4-amino-1-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-3-methoxybutan-1-one

4-amino-1-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-3-methoxybutan-1-one (PubChem CID 120593188) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 4-amino-1-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-3-methoxybutan-1-one.

Molecular Properties

Compound Name4-amino-1-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-3-methoxybutan-1-one
PubChem CID120593188
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name4-amino-1-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-3-methoxybutan-1-one
SMILESCOC(CN)CC(=O)N1CCCC1c1cccc(C)c1C
InChIInChI=1S/C17H26N2O2/c1-12-6-4-7-15(13(12)2)16-8-5-9-19(16)17(20)10-14(11-18)21-3/h4,6-7,14,16H,5,8-11,18H2,1-3H3
InChIKeyDBVIBEMOEVMKFQ-UHFFFAOYSA-N
XLogP2.33
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-1-[2-(2,3-dimethylphenyl)piperidin-1-yl]ethanone
CID 119336658
4-amino-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-methoxybutan-1-one
CID 120587380
4-amino-1-[2-(2,3-dimethylphenyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 119336667
4-amino-3-methoxy-1-[2-(3-methylphenyl)azepan-1-yl]butan-1-one
CID 120592694
4-amino-3-methoxy-1-[2-(4-methylphenyl)piperidin-1-yl]butan-1-one
CID 120592294
4-amino-3-methoxy-1-[2-(4-methylphenyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 120592293
2-(4-aminophenyl)-1-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119800953
(3S)-4-amino-1-[(2S)-2-(4-fluorophenyl)piperidin-1-yl]-3-methoxybutan-1-one
CID 125120184
1-[(2R)-2-(2,3-dimethylphenyl)piperidin-1-yl]-4-methylsulfonylbutan-1-one
CID 96568595
2-[2-(2,3-dimethylphenyl)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120976383
4-amino-3-methoxy-1-[2-(2-phenylethyl)pyrrolidin-1-yl]butan-1-one
CID 120588727
4-amino-1-(2-cyclopentylpyrrolidin-1-yl)-3-methoxybutan-1-one;hydrochloride
CID 120589943

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-3-methoxybutan-1-one?
The IUPAC name of 4-amino-1-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-3-methoxybutan-1-one (CID 120593188) is 4-amino-1-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-3-methoxybutan-1-one.
What is the SMILES notation for 4-amino-1-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-3-methoxybutan-1-one?
The canonical SMILES for 4-amino-1-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-3-methoxybutan-1-one is COC(CN)CC(=O)N1CCCC1c1cccc(C)c1C.
What is the InChIKey of 4-amino-1-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-3-methoxybutan-1-one?
The InChIKey is DBVIBEMOEVMKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-12-6-4-7-15(13(12)2)16-8-5-9-19(16)17(20)10-14(11-18)21-3/h4,6-7,14,16H,5,8-11,18H2,1-3H3.
What are the key properties of 4-amino-1-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-3-methoxybutan-1-one?
4-amino-1-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-3-methoxybutan-1-one has a molecular weight of 290.41 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-3-methoxybutan-1-one is sourced from PubChem (CID 120593188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).