5-bromo-3-(chloromethyl)-N-(2-methoxyethyl)-N-(2-methylpropyl)pyridin-2-amine

C13H20BrClN2O — CID 62000189

IUPAC5-bromo-3-(chloromethyl)-N-(2-methoxyethyl)-N-(2-methylpropyl)pyridin-2-amine
SMILESCOCCN(CC(C)C)c1ncc(Br)cc1CCl
InChIInChI=1S/C13H20BrClN2O/c1-10(2)9-17(4-5-18-3)13-11(7-15)6-12(14)8-16-13/h6,8,10H,4-5,7,9H2,1-3H3
InChIKeySHWRUQVYNDKAHD-UHFFFAOYSA-N
MW335.67 g/mol
LogP3.69
Rot. Bonds7

About 5-bromo-3-(chloromethyl)-N-(2-methoxyethyl)-N-(2-methylpropyl)pyridin-2-amine

5-bromo-3-(chloromethyl)-N-(2-methoxyethyl)-N-(2-methylpropyl)pyridin-2-amine (PubChem CID 62000189) has the molecular formula C13H20BrClN2O and a molecular weight of 335.67 g/mol. Its IUPAC name is 5-bromo-3-(chloromethyl)-N-(2-methoxyethyl)-N-(2-methylpropyl)pyridin-2-amine.

Molecular Properties

Compound Name5-bromo-3-(chloromethyl)-N-(2-methoxyethyl)-N-(2-methylpropyl)pyridin-2-amine
PubChem CID62000189
Molecular FormulaC13H20BrClN2O
Molecular Weight335.67 g/mol
Exact Mass334.04
IUPAC Name5-bromo-3-(chloromethyl)-N-(2-methoxyethyl)-N-(2-methylpropyl)pyridin-2-amine
SMILESCOCCN(CC(C)C)c1ncc(Br)cc1CCl
InChIInChI=1S/C13H20BrClN2O/c1-10(2)9-17(4-5-18-3)13-11(7-15)6-12(14)8-16-13/h6,8,10H,4-5,7,9H2,1-3H3
InChIKeySHWRUQVYNDKAHD-UHFFFAOYSA-N
XLogP3.69
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.67
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-(2-methoxyethyl)-N-(2-methylpropyl)-3-[(propan-2-ylamino)methyl]pyridin-2-amine
CID 62282182
5-bromo-2-N-(2-methoxyethyl)-2-N-(2-methylpropyl)pyridine-2,3-diamine
CID 54986753
5-bromo-3-(chloromethyl)-N-cyclopropyl-N-(3-methylbutyl)pyridin-2-amine
CID 78943847
5-bromo-N-butan-2-yl-3-(chloromethyl)-N-ethylpyridin-2-amine
CID 62000746
5-bromo-N-ethyl-3-(methylaminomethyl)-N-(2-methylpropyl)pyridin-2-amine
CID 55055106
5-(chloromethyl)-N-(2-methoxyethyl)-N-(2-methylpropyl)pyridin-2-amine
CID 54987100
N'-[5-bromo-3-(chloromethyl)-2-pyridinyl]-N,N,N'-trimethylethane-1,2-diamine
CID 63700610
5-bromo-3-(chloromethyl)-N-pentyl-N-propan-2-ylpyridin-2-amine
CID 63446077
5-bromo-N-ethyl-N-(2-methylpropyl)-3-[(propan-2-ylamino)methyl]pyridin-2-amine
CID 62279366
5-bromo-3-[(cyclopropylamino)methyl]-N-(2-methoxyethyl)-N-propan-2-ylpyridin-2-amine
CID 82952955
5-bromo-3-(ethylaminomethyl)-N-(2-methoxyethyl)-N-propan-2-ylpyridin-2-amine
CID 82952628
5-bromo-3-(chloromethyl)-N-(cyclopropylmethyl)-N-propylpyridin-2-amine
CID 62001137

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(chloromethyl)-N-(2-methoxyethyl)-N-(2-methylpropyl)pyridin-2-amine?
The IUPAC name of 5-bromo-3-(chloromethyl)-N-(2-methoxyethyl)-N-(2-methylpropyl)pyridin-2-amine (CID 62000189) is 5-bromo-3-(chloromethyl)-N-(2-methoxyethyl)-N-(2-methylpropyl)pyridin-2-amine.
What is the SMILES notation for 5-bromo-3-(chloromethyl)-N-(2-methoxyethyl)-N-(2-methylpropyl)pyridin-2-amine?
The canonical SMILES for 5-bromo-3-(chloromethyl)-N-(2-methoxyethyl)-N-(2-methylpropyl)pyridin-2-amine is COCCN(CC(C)C)c1ncc(Br)cc1CCl.
What is the InChIKey of 5-bromo-3-(chloromethyl)-N-(2-methoxyethyl)-N-(2-methylpropyl)pyridin-2-amine?
The InChIKey is SHWRUQVYNDKAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrClN2O/c1-10(2)9-17(4-5-18-3)13-11(7-15)6-12(14)8-16-13/h6,8,10H,4-5,7,9H2,1-3H3.
What are the key properties of 5-bromo-3-(chloromethyl)-N-(2-methoxyethyl)-N-(2-methylpropyl)pyridin-2-amine?
5-bromo-3-(chloromethyl)-N-(2-methoxyethyl)-N-(2-methylpropyl)pyridin-2-amine has a molecular weight of 335.67 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(chloromethyl)-N-(2-methoxyethyl)-N-(2-methylpropyl)pyridin-2-amine is sourced from PubChem (CID 62000189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).