N-[2-(2,4-dichlorophenoxy)ethyl]-3-methylpyrrolidin-3-amine

C13H18Cl2N2O — CID 107423652

IUPACN-[2-(2,4-dichlorophenoxy)ethyl]-3-methylpyrrolidin-3-amine
SMILESCC1(NCCOc2ccc(Cl)cc2Cl)CCNC1
InChIInChI=1S/C13H18Cl2N2O/c1-13(4-5-16-9-13)17-6-7-18-12-3-2-10(14)8-11(12)15/h2-3,8,16-17H,4-7,9H2,1H3
InChIKeyXRRCUBVGNGSJCD-UHFFFAOYSA-N
MW289.21 g/mol
LogP2.71
Rot. Bonds5

About N-[2-(2,4-dichlorophenoxy)ethyl]-3-methylpyrrolidin-3-amine

N-[2-(2,4-dichlorophenoxy)ethyl]-3-methylpyrrolidin-3-amine (PubChem CID 107423652) has the molecular formula C13H18Cl2N2O and a molecular weight of 289.21 g/mol. Its IUPAC name is N-[2-(2,4-dichlorophenoxy)ethyl]-3-methylpyrrolidin-3-amine.

Molecular Properties

Compound NameN-[2-(2,4-dichlorophenoxy)ethyl]-3-methylpyrrolidin-3-amine
PubChem CID107423652
Molecular FormulaC13H18Cl2N2O
Molecular Weight289.21 g/mol
Exact Mass288.08
IUPAC NameN-[2-(2,4-dichlorophenoxy)ethyl]-3-methylpyrrolidin-3-amine
SMILESCC1(NCCOc2ccc(Cl)cc2Cl)CCNC1
InChIInChI=1S/C13H18Cl2N2O/c1-13(4-5-16-9-13)17-6-7-18-12-3-2-10(14)8-11(12)15/h2-3,8,16-17H,4-7,9H2,1H3
InChIKeyXRRCUBVGNGSJCD-UHFFFAOYSA-N
XLogP2.71
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.21
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3-chlorophenoxy)ethyl]-3-methylpyrrolidin-3-amine
CID 107423565
1-[2-(2,4-dichlorophenoxy)ethyl]-2,2-dimethylpiperazine
CID 65461570
N-[(4-chloro-2-fluorophenyl)methyl]-3-methylpyrrolidin-3-amine
CID 107423450
1-amino-N-[3-(2,4-dichlorophenoxy)propyl]cyclopentane-1-carboxamide
CID 119306646
N-[2-(2,4-dichlorophenoxy)ethyl]prop-2-yn-1-amine
CID 60695100
N-[2-(2,4-dichlorophenoxy)ethyl]-3-methylbutan-2-amine
CID 60690280
2-butoxy-N-[2-(2,4-dichlorophenoxy)ethyl]ethanamine
CID 62571535
4-(2,4-dichlorophenoxy)-N,2-dimethylbutan-2-amine
CID 94693280
3-chloro-N-[2-(2,4-dichlorophenoxy)ethyl]-4-methoxyaniline
CID 54798735
5-chloro-2-methyl-N-(3-methylpyrrolidin-3-yl)benzamide
CID 107423069
N-ethyl-3-methylpyrrolidin-3-amine
CID 107423762
3-(2,4-dichlorophenyl)-3-methylpyrrolidine
CID 62355170

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dichlorophenoxy)ethyl]-3-methylpyrrolidin-3-amine?
The IUPAC name of N-[2-(2,4-dichlorophenoxy)ethyl]-3-methylpyrrolidin-3-amine (CID 107423652) is N-[2-(2,4-dichlorophenoxy)ethyl]-3-methylpyrrolidin-3-amine.
What is the SMILES notation for N-[2-(2,4-dichlorophenoxy)ethyl]-3-methylpyrrolidin-3-amine?
The canonical SMILES for N-[2-(2,4-dichlorophenoxy)ethyl]-3-methylpyrrolidin-3-amine is CC1(NCCOc2ccc(Cl)cc2Cl)CCNC1.
What is the InChIKey of N-[2-(2,4-dichlorophenoxy)ethyl]-3-methylpyrrolidin-3-amine?
The InChIKey is XRRCUBVGNGSJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2N2O/c1-13(4-5-16-9-13)17-6-7-18-12-3-2-10(14)8-11(12)15/h2-3,8,16-17H,4-7,9H2,1H3.
What are the key properties of N-[2-(2,4-dichlorophenoxy)ethyl]-3-methylpyrrolidin-3-amine?
N-[2-(2,4-dichlorophenoxy)ethyl]-3-methylpyrrolidin-3-amine has a molecular weight of 289.21 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dichlorophenoxy)ethyl]-3-methylpyrrolidin-3-amine is sourced from PubChem (CID 107423652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).