2-[(3-amino-4-bromophenyl)methyl-ethylamino]-N-methylacetamide

C12H18BrN3O — CID 113335069

IUPAC2-[(3-amino-4-bromophenyl)methyl-ethylamino]-N-methylacetamide
SMILESCCN(CC(=O)NC)Cc1ccc(Br)c(N)c1
InChIInChI=1S/C12H18BrN3O/c1-3-16(8-12(17)15-2)7-9-4-5-10(13)11(14)6-9/h4-6H,3,7-8,14H2,1-2H3,(H,15,17)
InChIKeyIAEVGOSOKWORCE-UHFFFAOYSA-N
MW300.20 g/mol
LogP1.60
Rot. Bonds5

About 2-[(3-amino-4-bromophenyl)methyl-ethylamino]-N-methylacetamide

2-[(3-amino-4-bromophenyl)methyl-ethylamino]-N-methylacetamide (PubChem CID 113335069) has the molecular formula C12H18BrN3O and a molecular weight of 300.20 g/mol. Its IUPAC name is 2-[(3-amino-4-bromophenyl)methyl-ethylamino]-N-methylacetamide.

Molecular Properties

Compound Name2-[(3-amino-4-bromophenyl)methyl-ethylamino]-N-methylacetamide
PubChem CID113335069
Molecular FormulaC12H18BrN3O
Molecular Weight300.20 g/mol
Exact Mass299.06
IUPAC Name2-[(3-amino-4-bromophenyl)methyl-ethylamino]-N-methylacetamide
SMILESCCN(CC(=O)NC)Cc1ccc(Br)c(N)c1
InChIInChI=1S/C12H18BrN3O/c1-3-16(8-12(17)15-2)7-9-4-5-10(13)11(14)6-9/h4-6H,3,7-8,14H2,1-2H3,(H,15,17)
InChIKeyIAEVGOSOKWORCE-UHFFFAOYSA-N
XLogP1.60
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-bromo-4-fluorophenyl)methyl-ethylamino]-N-methylacetamide
CID 61067005
2-[[2-(aminomethyl)-4-pyridinyl]methyl-ethylamino]-N-methylacetamide
CID 63887456
2-[(3-amino-4-hydroxyphenyl)methyl-ethylamino]-N-propan-2-ylacetamide
CID 54985803
2-[(3-amino-5-methoxyphenyl)methyl-ethylamino]-N-methylacetamide
CID 81149931
2-[2-(4-aminophenyl)ethyl-ethylamino]-N-methylacetamide
CID 43574920
2-[(3-aminophenyl)methyl-propylamino]-N-methylacetamide
CID 43459714
2-[ethyl-[[2-(ethylamino)-4-pyridinyl]methyl]amino]-N-methylacetamide
CID 55075419
2-[(4-aminophenyl)methyl-[2-(methylamino)-2-oxoethyl]amino]acetamide
CID 43384149
2-amino-6-[[ethyl-[2-(methylamino)-2-oxoethyl]amino]methyl]benzoic acid
CID 104824356
2-[(4-bromophenyl)methyl-ethylamino]-N-ethylacetamide
CID 54939808
2-bromo-5-[[ethyl-[(2-methylphenyl)methyl]amino]methyl]aniline
CID 115557039
2-bromo-5-[[ethyl(thiophen-2-ylmethyl)amino]methyl]aniline
CID 113335085

Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-4-bromophenyl)methyl-ethylamino]-N-methylacetamide?
The IUPAC name of 2-[(3-amino-4-bromophenyl)methyl-ethylamino]-N-methylacetamide (CID 113335069) is 2-[(3-amino-4-bromophenyl)methyl-ethylamino]-N-methylacetamide.
What is the SMILES notation for 2-[(3-amino-4-bromophenyl)methyl-ethylamino]-N-methylacetamide?
The canonical SMILES for 2-[(3-amino-4-bromophenyl)methyl-ethylamino]-N-methylacetamide is CCN(CC(=O)NC)Cc1ccc(Br)c(N)c1.
What is the InChIKey of 2-[(3-amino-4-bromophenyl)methyl-ethylamino]-N-methylacetamide?
The InChIKey is IAEVGOSOKWORCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O/c1-3-16(8-12(17)15-2)7-9-4-5-10(13)11(14)6-9/h4-6H,3,7-8,14H2,1-2H3,(H,15,17).
What are the key properties of 2-[(3-amino-4-bromophenyl)methyl-ethylamino]-N-methylacetamide?
2-[(3-amino-4-bromophenyl)methyl-ethylamino]-N-methylacetamide has a molecular weight of 300.20 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-4-bromophenyl)methyl-ethylamino]-N-methylacetamide is sourced from PubChem (CID 113335069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).