4-amino-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]butanamide

C13H19BrN2O3 — CID 119316746

IUPAC4-amino-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]butanamide
SMILESCOc1cc(Br)c(CNC(=O)CCCN)cc1OC
InChIInChI=1S/C13H19BrN2O3/c1-18-11-6-9(10(14)7-12(11)19-2)8-16-13(17)4-3-5-15/h6-7H,3-5,8,15H2,1-2H3,(H,16,17)
InChIKeyXBFPZHNYSGHQAF-UHFFFAOYSA-N
MW331.21 g/mol
LogP1.82
Rot. Bonds7

About 4-amino-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]butanamide

4-amino-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]butanamide (PubChem CID 119316746) has the molecular formula C13H19BrN2O3 and a molecular weight of 331.21 g/mol. Its IUPAC name is 4-amino-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]butanamide.

Molecular Properties

Compound Name4-amino-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]butanamide
PubChem CID119316746
Molecular FormulaC13H19BrN2O3
Molecular Weight331.21 g/mol
Exact Mass330.06
IUPAC Name4-amino-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]butanamide
SMILESCOc1cc(Br)c(CNC(=O)CCCN)cc1OC
InChIInChI=1S/C13H19BrN2O3/c1-18-11-6-9(10(14)7-12(11)19-2)8-16-13(17)4-3-5-15/h6-7H,3-5,8,15H2,1-2H3,(H,16,17)
InChIKeyXBFPZHNYSGHQAF-UHFFFAOYSA-N
XLogP1.82
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]acetamide;hydrochloride
CID 119316725
4-amino-N-[(2,3,4-trimethoxyphenyl)methyl]butanamide
CID 119285338
N'-[(2-bromo-4,5-dimethoxyphenyl)methyl]propane-1,3-diamine
CID 60888177
7-amino-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]heptanamide
CID 119764855
N'-[(2-bromo-4,5-dimethoxyphenyl)methyl]butane-1,4-diamine
CID 60894723
N,N'-bis[(2-chloro-4,5-dimethoxyphenyl)methyl]octanediamide
CID 54786049
7-amino-N-[(4-chloro-2-methoxyphenyl)methyl]heptanamide
CID 119779149
3-bromo-N-[(2,4,5-trimethoxyphenyl)methyl]propanamide
CID 113385120
2-(2-bromo-4,5-dimethoxyphenyl)-N-prop-2-enylacetamide
CID 9207575
2-amino-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide
CID 60672524
3-(2-bromo-4,5-dimethoxyphenyl)-N-butylpropanamide
CID 2071413
4-amino-N-[(2-methoxy-4,6-dimethylphenyl)methyl]butanamide
CID 115155305

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]butanamide?
The IUPAC name of 4-amino-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]butanamide (CID 119316746) is 4-amino-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]butanamide.
What is the SMILES notation for 4-amino-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]butanamide?
The canonical SMILES for 4-amino-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]butanamide is COc1cc(Br)c(CNC(=O)CCCN)cc1OC.
What is the InChIKey of 4-amino-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]butanamide?
The InChIKey is XBFPZHNYSGHQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O3/c1-18-11-6-9(10(14)7-12(11)19-2)8-16-13(17)4-3-5-15/h6-7H,3-5,8,15H2,1-2H3,(H,16,17).
What are the key properties of 4-amino-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]butanamide?
4-amino-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]butanamide has a molecular weight of 331.21 g/mol, XLogP of 1.82, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]butanamide is sourced from PubChem (CID 119316746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).