2-(aminomethyl)-N-[(5-bromo-2-methylphenyl)methyl]butanamide

C13H19BrN2O — CID 115187003

IUPAC2-(aminomethyl)-N-[(5-bromo-2-methylphenyl)methyl]butanamide
SMILESCCC(CN)C(=O)NCc1cc(Br)ccc1C
InChIInChI=1S/C13H19BrN2O/c1-3-10(7-15)13(17)16-8-11-6-12(14)5-4-9(11)2/h4-6,10H,3,7-8,15H2,1-2H3,(H,16,17)
InChIKeyCJGDPVCJMNANJM-UHFFFAOYSA-N
MW299.21 g/mol
LogP2.36
Rot. Bonds5

About 2-(aminomethyl)-N-[(5-bromo-2-methylphenyl)methyl]butanamide

2-(aminomethyl)-N-[(5-bromo-2-methylphenyl)methyl]butanamide (PubChem CID 115187003) has the molecular formula C13H19BrN2O and a molecular weight of 299.21 g/mol. Its IUPAC name is 2-(aminomethyl)-N-[(5-bromo-2-methylphenyl)methyl]butanamide.

Molecular Properties

Compound Name2-(aminomethyl)-N-[(5-bromo-2-methylphenyl)methyl]butanamide
PubChem CID115187003
Molecular FormulaC13H19BrN2O
Molecular Weight299.21 g/mol
Exact Mass298.07
IUPAC Name2-(aminomethyl)-N-[(5-bromo-2-methylphenyl)methyl]butanamide
SMILESCCC(CN)C(=O)NCc1cc(Br)ccc1C
InChIInChI=1S/C13H19BrN2O/c1-3-10(7-15)13(17)16-8-11-6-12(14)5-4-9(11)2/h4-6,10H,3,7-8,15H2,1-2H3,(H,16,17)
InChIKeyCJGDPVCJMNANJM-UHFFFAOYSA-N
XLogP2.36
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(aminomethyl)-N-[(2-methyl-5-propan-2-ylphenyl)methyl]butanamide
CID 115186987
2-(aminomethyl)-N-[2-(5-bromo-2-methoxyphenyl)ethyl]butanamide
CID 115187049
2-(aminomethyl)-N-[(4-methoxy-2,5-dimethylphenyl)methyl]butanamide
CID 115186970
4-[(5-bromo-2-methylphenyl)methylamino]-3-methyl-4-oxobutanoic acid
CID 115164597
ethyl 3-[(5-bromo-2-methylphenyl)methylamino]-3-oxopropanoate
CID 115138564
N-[(5-bromo-2-fluorophenyl)methyl]-2-(hydroxymethyl)butanamide
CID 115186586
4-amino-N-[(5-bromo-2-methylphenyl)methyl]butanamide
CID 115155319
N-[(5-bromo-2-methylphenyl)methyl]-2-chloroacetamide
CID 115162022
N-[(5-bromo-2-methylphenyl)methyl]pyridine-4-carboxamide;hydrochloride
CID 110787166
2-(aminomethyl)-N-[(2-methoxy-3,5-dimethylphenyl)methyl]butanamide
CID 115186984
N-[(5-bromo-2-methylphenyl)methyl]-3-oxobutanamide
CID 115176428
2-(aminomethyl)-N-[2-(3,4-dimethylphenyl)ethyl]butanamide
CID 115187036

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-[(5-bromo-2-methylphenyl)methyl]butanamide?
The IUPAC name of 2-(aminomethyl)-N-[(5-bromo-2-methylphenyl)methyl]butanamide (CID 115187003) is 2-(aminomethyl)-N-[(5-bromo-2-methylphenyl)methyl]butanamide.
What is the SMILES notation for 2-(aminomethyl)-N-[(5-bromo-2-methylphenyl)methyl]butanamide?
The canonical SMILES for 2-(aminomethyl)-N-[(5-bromo-2-methylphenyl)methyl]butanamide is CCC(CN)C(=O)NCc1cc(Br)ccc1C.
What is the InChIKey of 2-(aminomethyl)-N-[(5-bromo-2-methylphenyl)methyl]butanamide?
The InChIKey is CJGDPVCJMNANJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O/c1-3-10(7-15)13(17)16-8-11-6-12(14)5-4-9(11)2/h4-6,10H,3,7-8,15H2,1-2H3,(H,16,17).
What are the key properties of 2-(aminomethyl)-N-[(5-bromo-2-methylphenyl)methyl]butanamide?
2-(aminomethyl)-N-[(5-bromo-2-methylphenyl)methyl]butanamide has a molecular weight of 299.21 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-[(5-bromo-2-methylphenyl)methyl]butanamide is sourced from PubChem (CID 115187003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).