4-[2-(2-aminoethyl)-4,6-dichlorophenoxy]-N-methylbutanamide

C13H18Cl2N2O2 — CID 63891456

IUPAC4-[2-(2-aminoethyl)-4,6-dichlorophenoxy]-N-methylbutanamide
SMILESCNC(=O)CCCOc1c(Cl)cc(Cl)cc1CCN
InChIInChI=1S/C13H18Cl2N2O2/c1-17-12(18)3-2-6-19-13-9(4-5-16)7-10(14)8-11(13)15/h7-8H,2-6,16H2,1H3,(H,17,18)
InChIKeyWGMQGYCKESWWBB-UHFFFAOYSA-N
MW305.20 g/mol
LogP2.40
Rot. Bonds7

About 4-[2-(2-aminoethyl)-4,6-dichlorophenoxy]-N-methylbutanamide

4-[2-(2-aminoethyl)-4,6-dichlorophenoxy]-N-methylbutanamide (PubChem CID 63891456) has the molecular formula C13H18Cl2N2O2 and a molecular weight of 305.20 g/mol. Its IUPAC name is 4-[2-(2-aminoethyl)-4,6-dichlorophenoxy]-N-methylbutanamide.

Molecular Properties

Compound Name4-[2-(2-aminoethyl)-4,6-dichlorophenoxy]-N-methylbutanamide
PubChem CID63891456
Molecular FormulaC13H18Cl2N2O2
Molecular Weight305.20 g/mol
Exact Mass304.07
IUPAC Name4-[2-(2-aminoethyl)-4,6-dichlorophenoxy]-N-methylbutanamide
SMILESCNC(=O)CCCOc1c(Cl)cc(Cl)cc1CCN
InChIInChI=1S/C13H18Cl2N2O2/c1-17-12(18)3-2-6-19-13-9(4-5-16)7-10(14)8-11(13)15/h7-8H,2-6,16H2,1H3,(H,17,18)
InChIKeyWGMQGYCKESWWBB-UHFFFAOYSA-N
XLogP2.40
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.20
LogP ≤ 52.40
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

4-[2-(aminomethyl)-4,6-dichlorophenoxy]-N-methylbutanamide
CID 63891161
2-[2-(2-aminoethyl)-4,6-dichlorophenoxy]-N-methylacetamide
CID 54931009
2-[3,5-dichloro-2-(3-fluoropropoxy)phenyl]ethanamine
CID 81114613
2-(3,5-dichloro-2-nonoxyphenyl)ethanamine
CID 63421467
2-[2-(2-aminoethyl)-4,6-dichlorophenoxy]-N-(2-methylpropyl)acetamide
CID 60905923
4-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]-N-methylbutanamide
CID 104666048
3-[2-(2-aminoethyl)-4,6-dichlorophenoxy]-2-methylpropanamide
CID 54930692
4-[4-chloro-2-methoxy-6-(methylaminomethyl)phenoxy]-N-methylbutanamide
CID 104664360
2-[3,5-dichloro-2-(2-methylprop-2-enoxy)phenyl]ethanamine
CID 60905717
4-[2-(2-aminoethyl)-4-fluorophenoxy]-N-methylbutanamide
CID 107700545
3-(3,5-dichloro-2-propoxyphenyl)propanoic acid
CID 82267091
4-[4-chloro-2-(methylaminomethyl)phenoxy]-N-methylbutanamide
CID 63890303

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-aminoethyl)-4,6-dichlorophenoxy]-N-methylbutanamide?
The IUPAC name of 4-[2-(2-aminoethyl)-4,6-dichlorophenoxy]-N-methylbutanamide (CID 63891456) is 4-[2-(2-aminoethyl)-4,6-dichlorophenoxy]-N-methylbutanamide.
What is the SMILES notation for 4-[2-(2-aminoethyl)-4,6-dichlorophenoxy]-N-methylbutanamide?
The canonical SMILES for 4-[2-(2-aminoethyl)-4,6-dichlorophenoxy]-N-methylbutanamide is CNC(=O)CCCOc1c(Cl)cc(Cl)cc1CCN.
What is the InChIKey of 4-[2-(2-aminoethyl)-4,6-dichlorophenoxy]-N-methylbutanamide?
The InChIKey is WGMQGYCKESWWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2N2O2/c1-17-12(18)3-2-6-19-13-9(4-5-16)7-10(14)8-11(13)15/h7-8H,2-6,16H2,1H3,(H,17,18).
What are the key properties of 4-[2-(2-aminoethyl)-4,6-dichlorophenoxy]-N-methylbutanamide?
4-[2-(2-aminoethyl)-4,6-dichlorophenoxy]-N-methylbutanamide has a molecular weight of 305.20 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-aminoethyl)-4,6-dichlorophenoxy]-N-methylbutanamide is sourced from PubChem (CID 63891456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).