3-amino-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-methylbutanamide

C14H21BrN2O3 — CID 120500013

IUPAC3-amino-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-methylbutanamide
SMILESCOc1cc(CNC(=O)C(C)C(C)N)cc(Br)c1OC
InChIInChI=1S/C14H21BrN2O3/c1-8(9(2)16)14(18)17-7-10-5-11(15)13(20-4)12(6-10)19-3/h5-6,8-9H,7,16H2,1-4H3,(H,17,18)
InChIKeyJKFBXWCXUCAJSD-UHFFFAOYSA-N
MW345.24 g/mol
LogP2.07
Rot. Bonds6

About 3-amino-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-methylbutanamide

3-amino-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-methylbutanamide (PubChem CID 120500013) has the molecular formula C14H21BrN2O3 and a molecular weight of 345.24 g/mol. Its IUPAC name is 3-amino-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-methylbutanamide.

Molecular Properties

Compound Name3-amino-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-methylbutanamide
PubChem CID120500013
Molecular FormulaC14H21BrN2O3
Molecular Weight345.24 g/mol
Exact Mass344.07
IUPAC Name3-amino-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-methylbutanamide
SMILESCOc1cc(CNC(=O)C(C)C(C)N)cc(Br)c1OC
InChIInChI=1S/C14H21BrN2O3/c1-8(9(2)16)14(18)17-7-10-5-11(15)13(20-4)12(6-10)19-3/h5-6,8-9H,7,16H2,1-4H3,(H,17,18)
InChIKeyJKFBXWCXUCAJSD-UHFFFAOYSA-N
XLogP2.07
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]propanamide;hydrochloride
CID 119312695
2-amino-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-methoxypropanamide;hydrochloride
CID 120988226
2-amino-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide;hydrochloride
CID 119272316
7-amino-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]heptanamide
CID 119764855
2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-N,N-dimethylpropanamide
CID 43622919
2-amino-2-phenyl-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide;hydrochloride
CID 119272323
(2S)-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]butan-2-amine
CID 40726497
(2R)-2-amino-N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]propanamide;hydrochloride
CID 119311821
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-4-chloro-2-methoxybenzamide
CID 60611767
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2,3-dimethylbutan-1-amine
CID 64569253
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-methylpentan-2-amine
CID 61463534
1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2,3-dimethylguanidine;hydroiodide
CID 110930422

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-methylbutanamide?
The IUPAC name of 3-amino-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-methylbutanamide (CID 120500013) is 3-amino-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-methylbutanamide.
What is the SMILES notation for 3-amino-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-methylbutanamide?
The canonical SMILES for 3-amino-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-methylbutanamide is COc1cc(CNC(=O)C(C)C(C)N)cc(Br)c1OC.
What is the InChIKey of 3-amino-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-methylbutanamide?
The InChIKey is JKFBXWCXUCAJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O3/c1-8(9(2)16)14(18)17-7-10-5-11(15)13(20-4)12(6-10)19-3/h5-6,8-9H,7,16H2,1-4H3,(H,17,18).
What are the key properties of 3-amino-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-methylbutanamide?
3-amino-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-methylbutanamide has a molecular weight of 345.24 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-methylbutanamide is sourced from PubChem (CID 120500013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).