2-[(4-amino-2-bromophenyl)methyl-methylamino]-N-(2-methoxyethyl)acetamide

C13H20BrN3O2 — CID 54989202

IUPAC2-[(4-amino-2-bromophenyl)methyl-methylamino]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CN(C)Cc1ccc(N)cc1Br
InChIInChI=1S/C13H20BrN3O2/c1-17(9-13(18)16-5-6-19-2)8-10-3-4-11(15)7-12(10)14/h3-4,7H,5-6,8-9,15H2,1-2H3,(H,16,18)
InChIKeySHWHOKGBSUAYOP-UHFFFAOYSA-N
MW330.23 g/mol
LogP1.23
Rot. Bonds7

About 2-[(4-amino-2-bromophenyl)methyl-methylamino]-N-(2-methoxyethyl)acetamide

2-[(4-amino-2-bromophenyl)methyl-methylamino]-N-(2-methoxyethyl)acetamide (PubChem CID 54989202) has the molecular formula C13H20BrN3O2 and a molecular weight of 330.23 g/mol. Its IUPAC name is 2-[(4-amino-2-bromophenyl)methyl-methylamino]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[(4-amino-2-bromophenyl)methyl-methylamino]-N-(2-methoxyethyl)acetamide
PubChem CID54989202
Molecular FormulaC13H20BrN3O2
Molecular Weight330.23 g/mol
Exact Mass329.07
IUPAC Name2-[(4-amino-2-bromophenyl)methyl-methylamino]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CN(C)Cc1ccc(N)cc1Br
InChIInChI=1S/C13H20BrN3O2/c1-17(9-13(18)16-5-6-19-2)8-10-3-4-11(15)7-12(10)14/h3-4,7H,5-6,8-9,15H2,1-2H3,(H,16,18)
InChIKeySHWHOKGBSUAYOP-UHFFFAOYSA-N
XLogP1.23
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[(3-bromophenyl)methyl-methylamino]-N-(2-methoxyethyl)acetamide
CID 51254044
2-[(2-amino-4-pyridinyl)methyl-methylamino]-N-(2-methoxyethyl)acetamide
CID 62465174
2-[4-[[[2-(2-methoxyethylamino)-2-oxoethyl]-methylamino]methyl]phenyl]acetic acid
CID 105345852
2-[(3,5-dichloro-2-hydroxyphenyl)methyl-methylamino]-N-(2-methoxyethyl)acetamide
CID 82979017
2-[[5-(hydrazinecarbonyl)furan-2-yl]methyl-methylamino]-N-(2-methoxyethyl)acetamide
CID 63583278
2-[(2-hydroxy-3-methoxyphenyl)methyl-methylamino]-N-(2-methoxyethyl)acetamide
CID 82979091
2-[(6-amino-3-pyridinyl)methyl-methylamino]-N-(2-methoxyethyl)acetamide
CID 62209093
2-[[2-(2-bromoanilino)-2-oxoethyl]-methylamino]-N-(2-methoxyethyl)acetamide
CID 17436271
2-(3-aminophenyl)-N-[2-(2-methoxyethylamino)-2-oxoethyl]-N-methylacetamide
CID 62499845
2-[(2,4-difluorophenyl)methyl-methylamino]-N-(3-methoxypropyl)acetamide
CID 134001625
2-[(4-chloro-2-pyridinyl)methyl-methylamino]-N-(2-methoxyethyl)acetamide
CID 79255516
2-[2-(2-aminophenyl)ethyl-methylamino]-N-(2-methoxyethyl)acetamide
CID 62495396

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-2-bromophenyl)methyl-methylamino]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[(4-amino-2-bromophenyl)methyl-methylamino]-N-(2-methoxyethyl)acetamide (CID 54989202) is 2-[(4-amino-2-bromophenyl)methyl-methylamino]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[(4-amino-2-bromophenyl)methyl-methylamino]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[(4-amino-2-bromophenyl)methyl-methylamino]-N-(2-methoxyethyl)acetamide is COCCNC(=O)CN(C)Cc1ccc(N)cc1Br.
What is the InChIKey of 2-[(4-amino-2-bromophenyl)methyl-methylamino]-N-(2-methoxyethyl)acetamide?
The InChIKey is SHWHOKGBSUAYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O2/c1-17(9-13(18)16-5-6-19-2)8-10-3-4-11(15)7-12(10)14/h3-4,7H,5-6,8-9,15H2,1-2H3,(H,16,18).
What are the key properties of 2-[(4-amino-2-bromophenyl)methyl-methylamino]-N-(2-methoxyethyl)acetamide?
2-[(4-amino-2-bromophenyl)methyl-methylamino]-N-(2-methoxyethyl)acetamide has a molecular weight of 330.23 g/mol, XLogP of 1.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-2-bromophenyl)methyl-methylamino]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 54989202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).