4-[2-(aminomethyl)-4-bromo-6-methylphenoxy]-N-methylbutanamide

C13H19BrN2O2 — CID 112619951

IUPAC4-[2-(aminomethyl)-4-bromo-6-methylphenoxy]-N-methylbutanamide
SMILESCNC(=O)CCCOc1c(C)cc(Br)cc1CN
InChIInChI=1S/C13H19BrN2O2/c1-9-6-11(14)7-10(8-15)13(9)18-5-3-4-12(17)16-2/h6-7H,3-5,8,15H2,1-2H3,(H,16,17)
InChIKeyNOOAADIGIJUYKP-UHFFFAOYSA-N
MW315.21 g/mol
LogP2.12
Rot. Bonds6

About 4-[2-(aminomethyl)-4-bromo-6-methylphenoxy]-N-methylbutanamide

4-[2-(aminomethyl)-4-bromo-6-methylphenoxy]-N-methylbutanamide (PubChem CID 112619951) has the molecular formula C13H19BrN2O2 and a molecular weight of 315.21 g/mol. Its IUPAC name is 4-[2-(aminomethyl)-4-bromo-6-methylphenoxy]-N-methylbutanamide.

Molecular Properties

Compound Name4-[2-(aminomethyl)-4-bromo-6-methylphenoxy]-N-methylbutanamide
PubChem CID112619951
Molecular FormulaC13H19BrN2O2
Molecular Weight315.21 g/mol
Exact Mass314.06
IUPAC Name4-[2-(aminomethyl)-4-bromo-6-methylphenoxy]-N-methylbutanamide
SMILESCNC(=O)CCCOc1c(C)cc(Br)cc1CN
InChIInChI=1S/C13H19BrN2O2/c1-9-6-11(14)7-10(8-15)13(9)18-5-3-4-12(17)16-2/h6-7H,3-5,8,15H2,1-2H3,(H,16,17)
InChIKeyNOOAADIGIJUYKP-UHFFFAOYSA-N
XLogP2.12
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 52.12
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-(4-bromo-2-formyl-6-methylphenoxy)-N-methylbutanamide
CID 112620752
3-[2-(aminomethyl)-4-bromo-6-methylphenoxy]propanamide
CID 112619816
[5-bromo-3-methyl-2-(3-methylsulfonylpropoxy)phenyl]methanamine
CID 112619833
4-[2-(aminomethyl)-4,6-dichlorophenoxy]-N-methylbutanamide
CID 63891161
(5-bromo-2-hexoxy-3-methylphenyl)methanamine
CID 112619692
[5-bromo-2-(3-ethoxypropoxy)-3-methylphenyl]methanamine
CID 112619829
[5-bromo-2-(2-ethylsulfonylethoxy)-3-methylphenyl]methanamine
CID 112619878
2-[2-(aminomethyl)-4-bromo-6-methylphenoxy]-N-prop-2-enylacetamide
CID 112619909
4-[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]-N,N-dimethylbutanamide
CID 115962707
[5-bromo-2-(3-ethylsulfanylpropoxy)-3-methylphenyl]methanamine
CID 113473487
2-[2-(aminomethyl)-4-bromo-6-methylphenoxy]-N-cyclopentylacetamide
CID 115960915
3-[4-bromo-2-methyl-6-(methylaminomethyl)phenoxy]-N-propan-2-ylpropanamide
CID 115960985

Frequently Asked Questions

What is the IUPAC name of 4-[2-(aminomethyl)-4-bromo-6-methylphenoxy]-N-methylbutanamide?
The IUPAC name of 4-[2-(aminomethyl)-4-bromo-6-methylphenoxy]-N-methylbutanamide (CID 112619951) is 4-[2-(aminomethyl)-4-bromo-6-methylphenoxy]-N-methylbutanamide.
What is the SMILES notation for 4-[2-(aminomethyl)-4-bromo-6-methylphenoxy]-N-methylbutanamide?
The canonical SMILES for 4-[2-(aminomethyl)-4-bromo-6-methylphenoxy]-N-methylbutanamide is CNC(=O)CCCOc1c(C)cc(Br)cc1CN.
What is the InChIKey of 4-[2-(aminomethyl)-4-bromo-6-methylphenoxy]-N-methylbutanamide?
The InChIKey is NOOAADIGIJUYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2/c1-9-6-11(14)7-10(8-15)13(9)18-5-3-4-12(17)16-2/h6-7H,3-5,8,15H2,1-2H3,(H,16,17).
What are the key properties of 4-[2-(aminomethyl)-4-bromo-6-methylphenoxy]-N-methylbutanamide?
4-[2-(aminomethyl)-4-bromo-6-methylphenoxy]-N-methylbutanamide has a molecular weight of 315.21 g/mol, XLogP of 2.12, 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-bromo-6-methylphenoxy]-N-methylbutanamide is sourced from PubChem (CID 112619951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).