6-butoxy-5-isocyano-N-(1-methyl-3H-2,1-benzoxaborol-5-yl)pyridin-2-amine

C18H20BN3O2 — CID 58333179

IUPAC6-butoxy-5-isocyano-N-(1-methyl-3H-2,1-benzoxaborol-5-yl)pyridin-2-amine
SMILES[C-]#[N+]c1ccc(Nc2ccc3c(c2)COB3C)nc1OCCCC
InChIInChI=1S/C18H20BN3O2/c1-4-5-10-23-18-16(20-3)8-9-17(22-18)21-14-6-7-15-13(11-14)12-24-19(15)2/h6-9,11H,4-5,10,12H2,1-2H3,(H,21,22)
InChIKeySZFOEDLAKISHTG-UHFFFAOYSA-N
MW321.19 g/mol
LogP3.91
Rot. Bonds6

About 6-butoxy-5-isocyano-N-(1-methyl-3H-2,1-benzoxaborol-5-yl)pyridin-2-amine

6-butoxy-5-isocyano-N-(1-methyl-3H-2,1-benzoxaborol-5-yl)pyridin-2-amine (PubChem CID 58333179) has the molecular formula C18H20BN3O2 and a molecular weight of 321.19 g/mol. Its IUPAC name is 6-butoxy-5-isocyano-N-(1-methyl-3H-2,1-benzoxaborol-5-yl)pyridin-2-amine.

Molecular Properties

Compound Name6-butoxy-5-isocyano-N-(1-methyl-3H-2,1-benzoxaborol-5-yl)pyridin-2-amine
PubChem CID58333179
Molecular FormulaC18H20BN3O2
Molecular Weight321.19 g/mol
Exact Mass321.16
IUPAC Name6-butoxy-5-isocyano-N-(1-methyl-3H-2,1-benzoxaborol-5-yl)pyridin-2-amine
SMILES[C-]#[N+]c1ccc(Nc2ccc3c(c2)COB3C)nc1OCCCC
InChIInChI=1S/C18H20BN3O2/c1-4-5-10-23-18-16(20-3)8-9-17(22-18)21-14-6-7-15-13(11-14)12-24-19(15)2/h6-9,11H,4-5,10,12H2,1-2H3,(H,21,22)
InChIKeySZFOEDLAKISHTG-UHFFFAOYSA-N
XLogP3.91
TPSA47.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.19
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

6-butoxy-5-isocyano-N-(1-methyl-3H-2,1-benzoxaborol-5-yl)pyridin-2-amine;6-ethoxy-5-isocyano-N-(1-methyl-3H-2,1-benzoxaborol-5-yl)pyridin-2-amine;6-hexoxy-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-isocyanopyridin-2-amine;5-isocyano-N-(1-methyl-3H-2,1-benzoxaborol-5-yl)-6-(3-methylbutoxy)pyridin-2-amine;5-isocyano-N-(1-methyl-3H-2,1-benzoxaborol-5-yl)-6-(4-methylpentoxy)pyridin-2-amine;5-isocyano-N-(1-methyl-3H-2,1-benzoxaborol-5-yl)-6-(2-methylpropoxy)pyridin-2-amine;5-isocyano-N-(1-methyl-3H-2,1-benzoxaborol-5-yl)-6-pentoxypyridin-2-amine;5-isocyano-N-(1-methyl-3H-2,1-benzoxaborol-5-yl)-6-propan-2-yloxypyridin-2-amine;5-isocyano-N-(1-methyl-3H-2,1-benzoxaborol-5-yl)-6-propoxypyridin-2-amine;methane
CID 159453434
6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-2-pentoxypyridine-3-carbonitrile
CID 46184479
6-isocyano-2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-3-carbonitrile
CID 58080043
3-[[5-[(3,4-diisocyanophenyl)methyl]-3H-2,1-benzoxaborol-1-yl]oxy]-N,N-dimethylpropan-1-amine
CID 167621358
2-N-(3-bromo-4-fluorophenyl)-6-propoxypyridine-2,5-diamine
CID 104775522
2-butoxy-4-fluoro-1-isocyanobenzene
CID 167417934
2-[[6-[4-[4-[4-[[6-(2-acetyloxyethoxy)-5-cyano-2-pyridinyl]oxy]-2-(hydroxymethyl)phenyl]-6-[4-[[6-(2-acetyloxyethoxy)-5-isocyano-2-pyridinyl]oxy]-2-(hydroxymethyl)phenyl]-1,3,5,2,4,6-trioxatriborinan-2-yl]-3-(hydroxymethyl)phenoxy]-3-cyano-2-pyridinyl]oxy]ethyl acetate;2-[[6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-3-isocyano-2-pyridinyl]oxy]ethyl acetate
CID 159542786
2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methyl-4-N-pentan-3-ylpyrimidine-2,4-diamine
CID 155572908
2-N-(3-bromo-4-methylphenyl)-6-(cyclopropylmethoxy)pyridine-2,5-diamine
CID 63406586
2-hydrazinyl-N-(4-propoxyphenyl)pyrimidin-4-amine
CID 80908069
2-N-(4-butoxyphenyl)-4-methylpyridine-2,5-diamine
CID 82061094
2-[4-[(5-amino-6-propoxy-2-pyridinyl)amino]phenyl]acetonitrile
CID 62301180

Frequently Asked Questions

What is the IUPAC name of 6-butoxy-5-isocyano-N-(1-methyl-3H-2,1-benzoxaborol-5-yl)pyridin-2-amine?
The IUPAC name of 6-butoxy-5-isocyano-N-(1-methyl-3H-2,1-benzoxaborol-5-yl)pyridin-2-amine (CID 58333179) is 6-butoxy-5-isocyano-N-(1-methyl-3H-2,1-benzoxaborol-5-yl)pyridin-2-amine.
What is the SMILES notation for 6-butoxy-5-isocyano-N-(1-methyl-3H-2,1-benzoxaborol-5-yl)pyridin-2-amine?
The canonical SMILES for 6-butoxy-5-isocyano-N-(1-methyl-3H-2,1-benzoxaborol-5-yl)pyridin-2-amine is [C-]#[N+]c1ccc(Nc2ccc3c(c2)COB3C)nc1OCCCC.
What is the InChIKey of 6-butoxy-5-isocyano-N-(1-methyl-3H-2,1-benzoxaborol-5-yl)pyridin-2-amine?
The InChIKey is SZFOEDLAKISHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BN3O2/c1-4-5-10-23-18-16(20-3)8-9-17(22-18)21-14-6-7-15-13(11-14)12-24-19(15)2/h6-9,11H,4-5,10,12H2,1-2H3,(H,21,22).
What are the key properties of 6-butoxy-5-isocyano-N-(1-methyl-3H-2,1-benzoxaborol-5-yl)pyridin-2-amine?
6-butoxy-5-isocyano-N-(1-methyl-3H-2,1-benzoxaborol-5-yl)pyridin-2-amine has a molecular weight of 321.19 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butoxy-5-isocyano-N-(1-methyl-3H-2,1-benzoxaborol-5-yl)pyridin-2-amine is sourced from PubChem (CID 58333179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).