N-[(3-bromo-4-methylphenyl)methyl]ethanamine

C10H14BrN — CID 81471854

IUPACN-[(3-bromo-4-methylphenyl)methyl]ethanamine
SMILESCCNCc1ccc(C)c(Br)c1
InChIInChI=1S/C10H14BrN/c1-3-12-7-9-5-4-8(2)10(11)6-9/h4-6,12H,3,7H2,1-2H3
InChIKeyNUQNXXBYODGKEN-UHFFFAOYSA-N
MW228.13 g/mol
LogP2.87
Rot. Bonds3

About N-[(3-bromo-4-methylphenyl)methyl]ethanamine

N-[(3-bromo-4-methylphenyl)methyl]ethanamine (PubChem CID 81471854) has the molecular formula C10H14BrN and a molecular weight of 228.13 g/mol. Its IUPAC name is N-[(3-bromo-4-methylphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-4-methylphenyl)methyl]ethanamine
PubChem CID81471854
Molecular FormulaC10H14BrN
Molecular Weight228.13 g/mol
Exact Mass227.03
IUPAC NameN-[(3-bromo-4-methylphenyl)methyl]ethanamine
SMILESCCNCc1ccc(C)c(Br)c1
InChIInChI=1S/C10H14BrN/c1-3-12-7-9-5-4-8(2)10(11)6-9/h4-6,12H,3,7H2,1-2H3
InChIKeyNUQNXXBYODGKEN-UHFFFAOYSA-N
XLogP2.87
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.13
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(3,4-dibromophenyl)methyl]ethanamine
CID 115692981
N-[(3-bromo-4-methylphenyl)methyl]hexan-1-amine
CID 105401081
N-[(3-bromo-4-methylphenyl)methyl]-2,2-dimethylpropan-1-amine
CID 105401425
N-[(3-bromo-4-methylphenyl)methyl]-1-(4-fluorophenyl)methanamine
CID 113344499
N-[(3-bromo-4-methylphenyl)methyl]-2-chloroprop-2-en-1-amine
CID 115876498
N-[(3-bromo-4-methylphenyl)methyl]-1-(3,4-difluorophenyl)methanamine
CID 115876137
3-[(3-bromo-4-methylphenyl)methylamino]-2,2-difluoropropan-1-ol
CID 104857841
1-[(3-bromo-4-methylphenyl)methylamino]-2-methylpentan-2-ol
CID 113344535
4-[[(3-bromo-4-methylphenyl)methylamino]methyl]-N,N-dimethylaniline
CID 115875937
N-[(3-bromo-4-methylphenyl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine
CID 113405445
1-(1,3-benzodioxol-5-yl)-N-[(3-bromo-4-methylphenyl)methyl]methanamine
CID 115875869
N-[(3-bromo-4-methylphenyl)methyl]-1-(1,1-dioxothietan-3-yl)methanamine
CID 167841675

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-methylphenyl)methyl]ethanamine?
The IUPAC name of N-[(3-bromo-4-methylphenyl)methyl]ethanamine (CID 81471854) is N-[(3-bromo-4-methylphenyl)methyl]ethanamine.
What is the SMILES notation for N-[(3-bromo-4-methylphenyl)methyl]ethanamine?
The canonical SMILES for N-[(3-bromo-4-methylphenyl)methyl]ethanamine is CCNCc1ccc(C)c(Br)c1.
What is the InChIKey of N-[(3-bromo-4-methylphenyl)methyl]ethanamine?
The InChIKey is NUQNXXBYODGKEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrN/c1-3-12-7-9-5-4-8(2)10(11)6-9/h4-6,12H,3,7H2,1-2H3.
What are the key properties of N-[(3-bromo-4-methylphenyl)methyl]ethanamine?
N-[(3-bromo-4-methylphenyl)methyl]ethanamine has a molecular weight of 228.13 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-methylphenyl)methyl]ethanamine is sourced from PubChem (CID 81471854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).