3-bromo-N-(3-chloro-4-methoxybutyl)pyridin-2-amine

C10H14BrClN2O — CID 106242892

IUPAC3-bromo-N-(3-chloro-4-methoxybutyl)pyridin-2-amine
SMILESCOCC(Cl)CCNc1ncccc1Br
InChIInChI=1S/C10H14BrClN2O/c1-15-7-8(12)4-6-14-10-9(11)3-2-5-13-10/h2-3,5,8H,4,6-7H2,1H3,(H,13,14)
InChIKeyCZFACCAVPBXUHW-UHFFFAOYSA-N
MW293.59 g/mol
LogP2.90
Rot. Bonds6

About 3-bromo-N-(3-chloro-4-methoxybutyl)pyridin-2-amine

3-bromo-N-(3-chloro-4-methoxybutyl)pyridin-2-amine (PubChem CID 106242892) has the molecular formula C10H14BrClN2O and a molecular weight of 293.59 g/mol. Its IUPAC name is 3-bromo-N-(3-chloro-4-methoxybutyl)pyridin-2-amine.

Molecular Properties

Compound Name3-bromo-N-(3-chloro-4-methoxybutyl)pyridin-2-amine
PubChem CID106242892
Molecular FormulaC10H14BrClN2O
Molecular Weight293.59 g/mol
Exact Mass292.00
IUPAC Name3-bromo-N-(3-chloro-4-methoxybutyl)pyridin-2-amine
SMILESCOCC(Cl)CCNc1ncccc1Br
InChIInChI=1S/C10H14BrClN2O/c1-15-7-8(12)4-6-14-10-9(11)3-2-5-13-10/h2-3,5,8H,4,6-7H2,1H3,(H,13,14)
InChIKeyCZFACCAVPBXUHW-UHFFFAOYSA-N
XLogP2.90
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.59
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(3-chloro-4-methoxybutyl)pyridin-2-amine?
The IUPAC name of 3-bromo-N-(3-chloro-4-methoxybutyl)pyridin-2-amine (CID 106242892) is 3-bromo-N-(3-chloro-4-methoxybutyl)pyridin-2-amine.
What is the SMILES notation for 3-bromo-N-(3-chloro-4-methoxybutyl)pyridin-2-amine?
The canonical SMILES for 3-bromo-N-(3-chloro-4-methoxybutyl)pyridin-2-amine is COCC(Cl)CCNc1ncccc1Br.
What is the InChIKey of 3-bromo-N-(3-chloro-4-methoxybutyl)pyridin-2-amine?
The InChIKey is CZFACCAVPBXUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrClN2O/c1-15-7-8(12)4-6-14-10-9(11)3-2-5-13-10/h2-3,5,8H,4,6-7H2,1H3,(H,13,14).
What are the key properties of 3-bromo-N-(3-chloro-4-methoxybutyl)pyridin-2-amine?
3-bromo-N-(3-chloro-4-methoxybutyl)pyridin-2-amine has a molecular weight of 293.59 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(3-chloro-4-methoxybutyl)pyridin-2-amine is sourced from PubChem (CID 106242892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).