3-[[(5-bromo-4-chloro-2-pyridinyl)amino]methyl]pentyl cyanate

C12H15BrClN3O — CID 146537945

IUPAC3-[[(5-bromo-4-chloro-2-pyridinyl)amino]methyl]pentyl cyanate
SMILESCCC(CCOC#N)CNc1cc(Cl)c(Br)cn1
InChIInChI=1S/C12H15BrClN3O/c1-2-9(3-4-18-8-15)6-16-12-5-11(14)10(13)7-17-12/h5,7,9H,2-4,6H2,1H3,(H,16,17)
InChIKeyZQEQQNSUTAYTLE-UHFFFAOYSA-N
MW332.63 g/mol
LogP3.82
Rot. Bonds7

About 3-[[(5-bromo-4-chloro-2-pyridinyl)amino]methyl]pentyl cyanate

3-[[(5-bromo-4-chloro-2-pyridinyl)amino]methyl]pentyl cyanate (PubChem CID 146537945) has the molecular formula C12H15BrClN3O and a molecular weight of 332.63 g/mol. Its IUPAC name is 3-[[(5-bromo-4-chloro-2-pyridinyl)amino]methyl]pentyl cyanate.

Molecular Properties

Compound Name3-[[(5-bromo-4-chloro-2-pyridinyl)amino]methyl]pentyl cyanate
PubChem CID146537945
Molecular FormulaC12H15BrClN3O
Molecular Weight332.63 g/mol
Exact Mass331.01
IUPAC Name3-[[(5-bromo-4-chloro-2-pyridinyl)amino]methyl]pentyl cyanate
SMILESCCC(CCOC#N)CNc1cc(Cl)c(Br)cn1
InChIInChI=1S/C12H15BrClN3O/c1-2-9(3-4-18-8-15)6-16-12-5-11(14)10(13)7-17-12/h5,7,9H,2-4,6H2,1H3,(H,16,17)
InChIKeyZQEQQNSUTAYTLE-UHFFFAOYSA-N
XLogP3.82
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.63
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-5-chloro-N-(4-chloro-2-ethylbutyl)pyridin-2-amine
CID 114838530
4-bromo-2,6-dichloro-N-(2-ethylbutyl)aniline
CID 28993156
N-(5-bromo-4-chloro-2-pyridinyl)formamide
CID 130765966
1-[(5-bromo-4-methyl-2-pyridinyl)amino]butan-2-ol
CID 114869387
3-bromo-4-[(2-ethyl-4-hydroxybutyl)amino]benzonitrile
CID 82713076
2-bromo-4-[(2-ethyl-4-hydroxybutyl)amino]benzonitrile
CID 107276540
N-(2-ethylhexyl)-6-propoxypyrimidin-4-amine
CID 107816415
6-ethyl-N-(2-ethylhexyl)pyrimidin-4-amine
CID 107816361
2-N-(2-ethylhexyl)pyrazine-2,5-diamine
CID 107818873
4-N-[(2R)-2-ethylhexyl]-6-N-methylpyrimidine-4,6-diamine
CID 129414271
3-[[(6-chloropyrimidin-4-yl)amino]methyl]hexan-1-ol
CID 106116854
2-bromo-4-(2-ethylbutylamino)benzonitrile
CID 107276756

Frequently Asked Questions

What is the IUPAC name of 3-[[(5-bromo-4-chloro-2-pyridinyl)amino]methyl]pentyl cyanate?
The IUPAC name of 3-[[(5-bromo-4-chloro-2-pyridinyl)amino]methyl]pentyl cyanate (CID 146537945) is 3-[[(5-bromo-4-chloro-2-pyridinyl)amino]methyl]pentyl cyanate.
What is the SMILES notation for 3-[[(5-bromo-4-chloro-2-pyridinyl)amino]methyl]pentyl cyanate?
The canonical SMILES for 3-[[(5-bromo-4-chloro-2-pyridinyl)amino]methyl]pentyl cyanate is CCC(CCOC#N)CNc1cc(Cl)c(Br)cn1.
What is the InChIKey of 3-[[(5-bromo-4-chloro-2-pyridinyl)amino]methyl]pentyl cyanate?
The InChIKey is ZQEQQNSUTAYTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClN3O/c1-2-9(3-4-18-8-15)6-16-12-5-11(14)10(13)7-17-12/h5,7,9H,2-4,6H2,1H3,(H,16,17).
What are the key properties of 3-[[(5-bromo-4-chloro-2-pyridinyl)amino]methyl]pentyl cyanate?
3-[[(5-bromo-4-chloro-2-pyridinyl)amino]methyl]pentyl cyanate has a molecular weight of 332.63 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5-bromo-4-chloro-2-pyridinyl)amino]methyl]pentyl cyanate is sourced from PubChem (CID 146537945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).