N-[[3-(4-bromo-2-methylphenoxy)-4-pyridinyl]methyl]propan-1-amine

C16H19BrN2O — CID 105075633

IUPACN-[[3-(4-bromo-2-methylphenoxy)-4-pyridinyl]methyl]propan-1-amine
SMILESCCCNCc1ccncc1Oc1ccc(Br)cc1C
InChIInChI=1S/C16H19BrN2O/c1-3-7-18-10-13-6-8-19-11-16(13)20-15-5-4-14(17)9-12(15)2/h4-6,8-9,11,18H,3,7,10H2,1-2H3
InChIKeySQJMTHHFCLOREQ-UHFFFAOYSA-N
MW335.25 g/mol
LogP4.44
Rot. Bonds6

About N-[[3-(4-bromo-2-methylphenoxy)-4-pyridinyl]methyl]propan-1-amine

N-[[3-(4-bromo-2-methylphenoxy)-4-pyridinyl]methyl]propan-1-amine (PubChem CID 105075633) has the molecular formula C16H19BrN2O and a molecular weight of 335.25 g/mol. Its IUPAC name is N-[[3-(4-bromo-2-methylphenoxy)-4-pyridinyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-(4-bromo-2-methylphenoxy)-4-pyridinyl]methyl]propan-1-amine
PubChem CID105075633
Molecular FormulaC16H19BrN2O
Molecular Weight335.25 g/mol
Exact Mass334.07
IUPAC NameN-[[3-(4-bromo-2-methylphenoxy)-4-pyridinyl]methyl]propan-1-amine
SMILESCCCNCc1ccncc1Oc1ccc(Br)cc1C
InChIInChI=1S/C16H19BrN2O/c1-3-7-18-10-13-6-8-19-11-16(13)20-15-5-4-14(17)9-12(15)2/h4-6,8-9,11,18H,3,7,10H2,1-2H3
InChIKeySQJMTHHFCLOREQ-UHFFFAOYSA-N
XLogP4.44
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.25
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]propan-1-amine
CID 105075308
N-[[2-(4-bromo-2-methylphenoxy)-5-fluorophenyl]methyl]propan-1-amine
CID 63552404
N-[[3-(5-bromo-2-methylphenoxy)-4-pyridinyl]methyl]-2-methylpropan-1-amine
CID 107285678
N-[[3-(2,4,5-trichlorophenoxy)-4-pyridinyl]methyl]propan-1-amine
CID 105075176
N-[[3-(4-chloro-2-methylphenoxy)-4-pyridinyl]methyl]ethanamine
CID 105075441
N-[[3-(2-ethoxyphenoxy)-4-pyridinyl]methyl]propan-1-amine
CID 105075242
N-[[2-(5-bromo-2-methylphenoxy)phenyl]methyl]propan-1-amine
CID 107285188
N-[[3-(2-bromo-4-methylphenoxy)-4-pyridinyl]methyl]ethanamine
CID 105075462
N'-[(3-methoxy-4-pyridinyl)methyl]-N-propylethane-1,2-diamine
CID 105063370
N-[[3-(4-bromo-2-fluorophenoxy)-4-pyridinyl]methyl]-2-methylpropan-1-amine
CID 105075484
N-[[3-(2-methylphenoxy)-4-pyridinyl]methyl]ethanamine
CID 105075332
N-[(5-bromo-2-methylphenyl)methyl]propan-1-amine
CID 65307998

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-bromo-2-methylphenoxy)-4-pyridinyl]methyl]propan-1-amine?
The IUPAC name of N-[[3-(4-bromo-2-methylphenoxy)-4-pyridinyl]methyl]propan-1-amine (CID 105075633) is N-[[3-(4-bromo-2-methylphenoxy)-4-pyridinyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-(4-bromo-2-methylphenoxy)-4-pyridinyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-(4-bromo-2-methylphenoxy)-4-pyridinyl]methyl]propan-1-amine is CCCNCc1ccncc1Oc1ccc(Br)cc1C.
What is the InChIKey of N-[[3-(4-bromo-2-methylphenoxy)-4-pyridinyl]methyl]propan-1-amine?
The InChIKey is SQJMTHHFCLOREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O/c1-3-7-18-10-13-6-8-19-11-16(13)20-15-5-4-14(17)9-12(15)2/h4-6,8-9,11,18H,3,7,10H2,1-2H3.
What are the key properties of N-[[3-(4-bromo-2-methylphenoxy)-4-pyridinyl]methyl]propan-1-amine?
N-[[3-(4-bromo-2-methylphenoxy)-4-pyridinyl]methyl]propan-1-amine has a molecular weight of 335.25 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-bromo-2-methylphenoxy)-4-pyridinyl]methyl]propan-1-amine is sourced from PubChem (CID 105075633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).