N-butan-2-yl-4-(chloromethyl)-3-fluoro-N-(2-methoxyethyl)pyridin-2-amine

C13H20ClFN2O — CID 105383553

IUPACN-butan-2-yl-4-(chloromethyl)-3-fluoro-N-(2-methoxyethyl)pyridin-2-amine
SMILESCCC(C)N(CCOC)c1nccc(CCl)c1F
InChIInChI=1S/C13H20ClFN2O/c1-4-10(2)17(7-8-18-3)13-12(15)11(9-14)5-6-16-13/h5-6,10H,4,7-9H2,1-3H3
InChIKeyKXCOLMOOLBOIQC-UHFFFAOYSA-N
MW274.77 g/mol
LogP3.21
Rot. Bonds7

About N-butan-2-yl-4-(chloromethyl)-3-fluoro-N-(2-methoxyethyl)pyridin-2-amine

N-butan-2-yl-4-(chloromethyl)-3-fluoro-N-(2-methoxyethyl)pyridin-2-amine (PubChem CID 105383553) has the molecular formula C13H20ClFN2O and a molecular weight of 274.77 g/mol. Its IUPAC name is N-butan-2-yl-4-(chloromethyl)-3-fluoro-N-(2-methoxyethyl)pyridin-2-amine.

Molecular Properties

Compound NameN-butan-2-yl-4-(chloromethyl)-3-fluoro-N-(2-methoxyethyl)pyridin-2-amine
PubChem CID105383553
Molecular FormulaC13H20ClFN2O
Molecular Weight274.77 g/mol
Exact Mass274.12
IUPAC NameN-butan-2-yl-4-(chloromethyl)-3-fluoro-N-(2-methoxyethyl)pyridin-2-amine
SMILESCCC(C)N(CCOC)c1nccc(CCl)c1F
InChIInChI=1S/C13H20ClFN2O/c1-4-10(2)17(7-8-18-3)13-12(15)11(9-14)5-6-16-13/h5-6,10H,4,7-9H2,1-3H3
InChIKeyKXCOLMOOLBOIQC-UHFFFAOYSA-N
XLogP3.21
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.77
LogP ≤ 53.21
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

N-butan-2-yl-N-butyl-4-(chloromethyl)-3-fluoropyridin-2-amine
CID 105383556
N-butan-2-yl-4-[(cyclopropylamino)methyl]-3-fluoro-N-(2-methoxyethyl)pyridin-2-amine
CID 105389566
4-(chloromethyl)-N-ethyl-3-fluoro-N-(2-methoxyethyl)pyridin-2-amine
CID 105383537
N-butan-2-yl-N-butyl-3-fluoro-4-(methylaminomethyl)pyridin-2-amine
CID 105389718
4-(chloromethyl)-3-fluoro-N-methyl-N-propylpyridin-2-amine
CID 105383465
N-butan-2-yl-N-butyl-4-(ethylaminomethyl)-3-fluoropyridin-2-amine
CID 105389714
2-[[4-(chloromethyl)-3-fluoro-2-pyridinyl]oxy]-N,N-dimethylethanamine
CID 105383808
3-[butan-2-yl(2-methoxyethyl)amino]pyrazine-2-carbothioamide
CID 62685655
4-(aminomethyl)-3-chloro-N-(2-methoxyethyl)-N-propan-2-ylpyridin-2-amine
CID 107055721
3-fluoro-2-[2-methoxyethyl(propan-2-yl)amino]pyridine-4-carboxylic acid
CID 105382575
4-(chloromethyl)-3-fluoro-2-(3-methylbutan-2-yloxy)pyridine
CID 105383887
4-(chloromethyl)-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)pyridin-3-amine
CID 105067390

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-4-(chloromethyl)-3-fluoro-N-(2-methoxyethyl)pyridin-2-amine?
The IUPAC name of N-butan-2-yl-4-(chloromethyl)-3-fluoro-N-(2-methoxyethyl)pyridin-2-amine (CID 105383553) is N-butan-2-yl-4-(chloromethyl)-3-fluoro-N-(2-methoxyethyl)pyridin-2-amine.
What is the SMILES notation for N-butan-2-yl-4-(chloromethyl)-3-fluoro-N-(2-methoxyethyl)pyridin-2-amine?
The canonical SMILES for N-butan-2-yl-4-(chloromethyl)-3-fluoro-N-(2-methoxyethyl)pyridin-2-amine is CCC(C)N(CCOC)c1nccc(CCl)c1F.
What is the InChIKey of N-butan-2-yl-4-(chloromethyl)-3-fluoro-N-(2-methoxyethyl)pyridin-2-amine?
The InChIKey is KXCOLMOOLBOIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClFN2O/c1-4-10(2)17(7-8-18-3)13-12(15)11(9-14)5-6-16-13/h5-6,10H,4,7-9H2,1-3H3.
What are the key properties of N-butan-2-yl-4-(chloromethyl)-3-fluoro-N-(2-methoxyethyl)pyridin-2-amine?
N-butan-2-yl-4-(chloromethyl)-3-fluoro-N-(2-methoxyethyl)pyridin-2-amine has a molecular weight of 274.77 g/mol, XLogP of 3.21, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-4-(chloromethyl)-3-fluoro-N-(2-methoxyethyl)pyridin-2-amine is sourced from PubChem (CID 105383553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).