N-[(6-bromo-2-pyridinyl)methyl]-3-(2-methylpropoxy)aniline

C16H19BrN2O — CID 115938141

IUPACN-[(6-bromo-2-pyridinyl)methyl]-3-(2-methylpropoxy)aniline
SMILESCC(C)COc1cccc(NCc2cccc(Br)n2)c1
InChIInChI=1S/C16H19BrN2O/c1-12(2)11-20-15-7-3-5-13(9-15)18-10-14-6-4-8-16(17)19-14/h3-9,12,18H,10-11H2,1-2H3
InChIKeyRWMVDQYHOFGCTR-UHFFFAOYSA-N
MW335.25 g/mol
LogP4.49
Rot. Bonds6

About N-[(6-bromo-2-pyridinyl)methyl]-3-(2-methylpropoxy)aniline

N-[(6-bromo-2-pyridinyl)methyl]-3-(2-methylpropoxy)aniline (PubChem CID 115938141) has the molecular formula C16H19BrN2O and a molecular weight of 335.25 g/mol. Its IUPAC name is N-[(6-bromo-2-pyridinyl)methyl]-3-(2-methylpropoxy)aniline.

Molecular Properties

Compound NameN-[(6-bromo-2-pyridinyl)methyl]-3-(2-methylpropoxy)aniline
PubChem CID115938141
Molecular FormulaC16H19BrN2O
Molecular Weight335.25 g/mol
Exact Mass334.07
IUPAC NameN-[(6-bromo-2-pyridinyl)methyl]-3-(2-methylpropoxy)aniline
SMILESCC(C)COc1cccc(NCc2cccc(Br)n2)c1
InChIInChI=1S/C16H19BrN2O/c1-12(2)11-20-15-7-3-5-13(9-15)18-10-14-6-4-8-16(17)19-14/h3-9,12,18H,10-11H2,1-2H3
InChIKeyRWMVDQYHOFGCTR-UHFFFAOYSA-N
XLogP4.49
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 ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[(6-bromo-2-pyridinyl)methyl]-3-ethoxyaniline
CID 112582167
N-[(3-bromo-4-fluorophenyl)methyl]-3-(2-methylpropoxy)aniline
CID 63449936
N-[(2-bromo-5-chlorophenyl)methyl]-3-(2-methylpropoxy)aniline
CID 66158975
3-methoxy-N-[[3-(2-methylpropoxy)phenyl]methyl]aniline
CID 39386919
N-[(4-chlorophenyl)methyl]-3-(2-methylpropoxy)aniline
CID 54800055
N-[(6-bromo-2-pyridinyl)methyl]-4-propan-2-ylaniline
CID 112581739
2-[4-[[3-(2-methylpropoxy)anilino]methyl]triazol-1-yl]ethanol
CID 66269059
N-[(5-methylfuran-2-yl)methyl]-3-(2-methylpropoxy)aniline
CID 54864368
N-[[3-(2-methylpropoxy)phenyl]methyl]-3-phenylmethoxyaniline
CID 54801649
N-(2-methoxyethyl)-3-(2-methylpropoxy)aniline
CID 83961358
N-butyl-3-(2-methylpropoxy)aniline
CID 54800101
[3-(2-methylpropoxy)phenyl]hydrazine
CID 55281229

Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-2-pyridinyl)methyl]-3-(2-methylpropoxy)aniline?
The IUPAC name of N-[(6-bromo-2-pyridinyl)methyl]-3-(2-methylpropoxy)aniline (CID 115938141) is N-[(6-bromo-2-pyridinyl)methyl]-3-(2-methylpropoxy)aniline.
What is the SMILES notation for N-[(6-bromo-2-pyridinyl)methyl]-3-(2-methylpropoxy)aniline?
The canonical SMILES for N-[(6-bromo-2-pyridinyl)methyl]-3-(2-methylpropoxy)aniline is CC(C)COc1cccc(NCc2cccc(Br)n2)c1.
What is the InChIKey of N-[(6-bromo-2-pyridinyl)methyl]-3-(2-methylpropoxy)aniline?
The InChIKey is RWMVDQYHOFGCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O/c1-12(2)11-20-15-7-3-5-13(9-15)18-10-14-6-4-8-16(17)19-14/h3-9,12,18H,10-11H2,1-2H3.
What are the key properties of N-[(6-bromo-2-pyridinyl)methyl]-3-(2-methylpropoxy)aniline?
N-[(6-bromo-2-pyridinyl)methyl]-3-(2-methylpropoxy)aniline has a molecular weight of 335.25 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromo-2-pyridinyl)methyl]-3-(2-methylpropoxy)aniline is sourced from PubChem (CID 115938141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).