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

C12H16Cl2N2O2 — CID 63891161

IUPAC4-[2-(aminomethyl)-4,6-dichlorophenoxy]-N-methylbutanamide
SMILESCNC(=O)CCCOc1c(Cl)cc(Cl)cc1CN
InChIInChI=1S/C12H16Cl2N2O2/c1-16-11(17)3-2-4-18-12-8(7-15)5-9(13)6-10(12)14/h5-6H,2-4,7,15H2,1H3,(H,16,17)
InChIKeyXYBZNZAIGORMFW-UHFFFAOYSA-N
MW291.18 g/mol
LogP2.36
Rot. Bonds6

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

4-[2-(aminomethyl)-4,6-dichlorophenoxy]-N-methylbutanamide (PubChem CID 63891161) has the molecular formula C12H16Cl2N2O2 and a molecular weight of 291.18 g/mol. Its IUPAC name is 4-[2-(aminomethyl)-4,6-dichlorophenoxy]-N-methylbutanamide.

Molecular Properties

Compound Name4-[2-(aminomethyl)-4,6-dichlorophenoxy]-N-methylbutanamide
PubChem CID63891161
Molecular FormulaC12H16Cl2N2O2
Molecular Weight291.18 g/mol
Exact Mass290.06
IUPAC Name4-[2-(aminomethyl)-4,6-dichlorophenoxy]-N-methylbutanamide
SMILESCNC(=O)CCCOc1c(Cl)cc(Cl)cc1CN
InChIInChI=1S/C12H16Cl2N2O2/c1-16-11(17)3-2-4-18-12-8(7-15)5-9(13)6-10(12)14/h5-6H,2-4,7,15H2,1H3,(H,16,17)
InChIKeyXYBZNZAIGORMFW-UHFFFAOYSA-N
XLogP2.36
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.18
LogP ≤ 52.36
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-(2-aminoethyl)-4,6-dichlorophenoxy]-N-methylbutanamide
CID 63891456
4-[2-(aminomethyl)-4-bromo-6-methylphenoxy]-N-methylbutanamide
CID 112619951
2-[2-(2-aminoethyl)-4,6-dichlorophenoxy]-N-methylacetamide
CID 54931009
(3,5-dichloro-2-octoxyphenyl)methanamine
CID 43515616
4-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]-N-methylbutanamide
CID 104666048
[3,5-dichloro-2-[3-(2-methoxyethoxy)propoxy]phenyl]methanamine
CID 103409014
4-[4-chloro-2-methoxy-6-(methylaminomethyl)phenoxy]-N-methylbutanamide
CID 104664360
2-[2-(aminomethyl)-4-chloro-6-methoxyphenoxy]-N-methylacetamide
CID 104664187
4-[2-(aminomethyl)-4,6-dichlorophenoxy]butanenitrile
CID 60888481
4-[4-chloro-2-(methylaminomethyl)phenoxy]-N-methylbutanamide
CID 63890303
3-[2,4-dichloro-6-(methylaminomethyl)phenoxy]-N,N-dimethylpropanamide
CID 54879135
[3,5-dichloro-2-[(E)-3-chloroprop-2-enoxy]phenyl]methanamine
CID 60890014

Frequently Asked Questions

What is the IUPAC name of 4-[2-(aminomethyl)-4,6-dichlorophenoxy]-N-methylbutanamide?
The IUPAC name of 4-[2-(aminomethyl)-4,6-dichlorophenoxy]-N-methylbutanamide (CID 63891161) is 4-[2-(aminomethyl)-4,6-dichlorophenoxy]-N-methylbutanamide.
What is the SMILES notation for 4-[2-(aminomethyl)-4,6-dichlorophenoxy]-N-methylbutanamide?
The canonical SMILES for 4-[2-(aminomethyl)-4,6-dichlorophenoxy]-N-methylbutanamide is CNC(=O)CCCOc1c(Cl)cc(Cl)cc1CN.
What is the InChIKey of 4-[2-(aminomethyl)-4,6-dichlorophenoxy]-N-methylbutanamide?
The InChIKey is XYBZNZAIGORMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2N2O2/c1-16-11(17)3-2-4-18-12-8(7-15)5-9(13)6-10(12)14/h5-6H,2-4,7,15H2,1H3,(H,16,17).
What are the key properties of 4-[2-(aminomethyl)-4,6-dichlorophenoxy]-N-methylbutanamide?
4-[2-(aminomethyl)-4,6-dichlorophenoxy]-N-methylbutanamide has a molecular weight of 291.18 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(aminomethyl)-4,6-dichlorophenoxy]-N-methylbutanamide is sourced from PubChem (CID 63891161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).