N-[(5-bromo-2-methylphenyl)methyl]propan-1-amine

C11H16BrN — CID 65307998

IUPACN-[(5-bromo-2-methylphenyl)methyl]propan-1-amine
SMILESCCCNCc1cc(Br)ccc1C
InChIInChI=1S/C11H16BrN/c1-3-6-13-8-10-7-11(12)5-4-9(10)2/h4-5,7,13H,3,6,8H2,1-2H3
InChIKeyAKOZJFCPEYMXEF-UHFFFAOYSA-N
MW242.16 g/mol
LogP3.26
Rot. Bonds4

About N-[(5-bromo-2-methylphenyl)methyl]propan-1-amine

N-[(5-bromo-2-methylphenyl)methyl]propan-1-amine (PubChem CID 65307998) has the molecular formula C11H16BrN and a molecular weight of 242.16 g/mol. Its IUPAC name is N-[(5-bromo-2-methylphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(5-bromo-2-methylphenyl)methyl]propan-1-amine
PubChem CID65307998
Molecular FormulaC11H16BrN
Molecular Weight242.16 g/mol
Exact Mass241.05
IUPAC NameN-[(5-bromo-2-methylphenyl)methyl]propan-1-amine
SMILESCCCNCc1cc(Br)ccc1C
InChIInChI=1S/C11H16BrN/c1-3-6-13-8-10-7-11(12)5-4-9(10)2/h4-5,7,13H,3,6,8H2,1-2H3
InChIKeyAKOZJFCPEYMXEF-UHFFFAOYSA-N
XLogP3.26
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.16
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[(5-bromo-2-methylphenyl)methylamino]propane-1-thiol
CID 115224928
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N-[(5-bromo-2-fluoro-3-methylphenyl)methyl]propan-1-amine
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N-[(5-bromo-2-butoxyphenyl)methyl]propan-1-amine
CID 43277546
N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 107332749
N-[(5-bromo-2-methylphenyl)methyl]-2-ethyl-N'-methylpropane-1,3-diamine
CID 115255028
N-[[4-bromo-2-(2,4-dimethylphenyl)sulfanylphenyl]methyl]propan-1-amine
CID 63805618
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CID 110787171
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CID 43277545
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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-methylphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(5-bromo-2-methylphenyl)methyl]propan-1-amine (CID 65307998) is N-[(5-bromo-2-methylphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(5-bromo-2-methylphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(5-bromo-2-methylphenyl)methyl]propan-1-amine is CCCNCc1cc(Br)ccc1C.
What is the InChIKey of N-[(5-bromo-2-methylphenyl)methyl]propan-1-amine?
The InChIKey is AKOZJFCPEYMXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN/c1-3-6-13-8-10-7-11(12)5-4-9(10)2/h4-5,7,13H,3,6,8H2,1-2H3.
What are the key properties of N-[(5-bromo-2-methylphenyl)methyl]propan-1-amine?
N-[(5-bromo-2-methylphenyl)methyl]propan-1-amine has a molecular weight of 242.16 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-methylphenyl)methyl]propan-1-amine is sourced from PubChem (CID 65307998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).