1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3,4-dichlorophenoxy)propan-1-one

C15H20Cl2N2O2 — CID 120808423

IUPAC1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3,4-dichlorophenoxy)propan-1-one
SMILESCC(Oc1ccc(Cl)c(Cl)c1)C(=O)N1CCC(C)(CN)C1
InChIInChI=1S/C15H20Cl2N2O2/c1-10(21-11-3-4-12(16)13(17)7-11)14(20)19-6-5-15(2,8-18)9-19/h3-4,7,10H,5-6,8-9,18H2,1-2H3
InChIKeyHVWGQBVCJGRBAL-UHFFFAOYSA-N
MW331.24 g/mol
LogP2.96
Rot. Bonds4

About 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3,4-dichlorophenoxy)propan-1-one

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3,4-dichlorophenoxy)propan-1-one (PubChem CID 120808423) has the molecular formula C15H20Cl2N2O2 and a molecular weight of 331.24 g/mol. Its IUPAC name is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3,4-dichlorophenoxy)propan-1-one.

Molecular Properties

Compound Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3,4-dichlorophenoxy)propan-1-one
PubChem CID120808423
Molecular FormulaC15H20Cl2N2O2
Molecular Weight331.24 g/mol
Exact Mass330.09
IUPAC Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3,4-dichlorophenoxy)propan-1-one
SMILESCC(Oc1ccc(Cl)c(Cl)c1)C(=O)N1CCC(C)(CN)C1
InChIInChI=1S/C15H20Cl2N2O2/c1-10(21-11-3-4-12(16)13(17)7-11)14(20)19-6-5-15(2,8-18)9-19/h3-4,7,10H,5-6,8-9,18H2,1-2H3
InChIKeyHVWGQBVCJGRBAL-UHFFFAOYSA-N
XLogP2.96
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.24
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3-propan-2-ylphenoxy)propan-1-one
CID 120807539
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(3,4-dichlorophenoxy)propan-1-one;hydrochloride
CID 120818509
2-(3,4-dichlorophenoxy)-1-piperidin-1-ylpropan-1-one
CID 112787311
2-(3,4-dichlorophenoxy)-1-(4-methylidenepiperidin-1-yl)propan-1-one
CID 56570508
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(3,4-dichlorophenoxy)propan-1-one
CID 55792554
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-naphthalen-2-ylpropan-1-one
CID 120809709
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(3,4-dichlorophenyl)cyclopropyl]methanone
CID 120806325
1-[2-(aminomethyl)piperidin-1-yl]-2-(3,4-dichlorophenoxy)propan-1-one
CID 119466790
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-bromo-2-chlorophenyl)methanone;hydrochloride
CID 120808782
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-methyl-4-phenoxybutan-1-one
CID 120808139
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-chloro-2-propan-2-yloxyphenyl)methanone;hydrochloride
CID 120803960
1-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(4-methylphenoxy)propan-1-one
CID 103726829

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3,4-dichlorophenoxy)propan-1-one?
The IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3,4-dichlorophenoxy)propan-1-one (CID 120808423) is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3,4-dichlorophenoxy)propan-1-one.
What is the SMILES notation for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3,4-dichlorophenoxy)propan-1-one?
The canonical SMILES for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3,4-dichlorophenoxy)propan-1-one is CC(Oc1ccc(Cl)c(Cl)c1)C(=O)N1CCC(C)(CN)C1.
What is the InChIKey of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3,4-dichlorophenoxy)propan-1-one?
The InChIKey is HVWGQBVCJGRBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20Cl2N2O2/c1-10(21-11-3-4-12(16)13(17)7-11)14(20)19-6-5-15(2,8-18)9-19/h3-4,7,10H,5-6,8-9,18H2,1-2H3.
What are the key properties of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3,4-dichlorophenoxy)propan-1-one?
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3,4-dichlorophenoxy)propan-1-one has a molecular weight of 331.24 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3,4-dichlorophenoxy)propan-1-one is sourced from PubChem (CID 120808423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).