butan-1-amine;cyano benzoate

C12H16N2O2 — CID 156506579

IUPACbutan-1-amine;cyano benzoate
SMILESCCCCN.N#COC(=O)c1ccccc1
InChIInChI=1S/C8H5NO2.C4H11N/c9-6-11-8(10)7-4-2-1-3-5-7;1-2-3-4-5/h1-5H;2-5H2,1H3
InChIKeyDPYUGCRYTZGQDD-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.07
Rot. Bonds3

About butan-1-amine;cyano benzoate

butan-1-amine;cyano benzoate (PubChem CID 156506579) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is butan-1-amine;cyano benzoate.

Molecular Properties

Compound Namebutan-1-amine;cyano benzoate
PubChem CID156506579
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Namebutan-1-amine;cyano benzoate
SMILESCCCCN.N#COC(=O)c1ccccc1
InChIInChI=1S/C8H5NO2.C4H11N/c9-6-11-8(10)7-4-2-1-3-5-7;1-2-3-4-5/h1-5H;2-5H2,1H3
InChIKeyDPYUGCRYTZGQDD-UHFFFAOYSA-N
XLogP2.07
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(111C)butyl benzoate
CID 11994383
butyl benzoate;dihydrochloride
CID 141031125
butyl benzoate;methane
CID 174523775
3-aminopropyl benzoate;ethane
CID 144783067
methyl benzoate;pentane
CID 142510193
hexyl benzoate
CID 23235
methanol;pentyl benzoate
CID 175222419
benzoyl benzoate;butyl acetate
CID 174908131
3-aminoprop-1-ynyl benzoate
CID 90271975
CID 162308343
CID 162308343
CID 172820816
CID 172820816
butyl benzoate;hexyl benzoate
CID 22163024

Frequently Asked Questions

What is the IUPAC name of butan-1-amine;cyano benzoate?
The IUPAC name of butan-1-amine;cyano benzoate (CID 156506579) is butan-1-amine;cyano benzoate.
What is the SMILES notation for butan-1-amine;cyano benzoate?
The canonical SMILES for butan-1-amine;cyano benzoate is CCCCN.N#COC(=O)c1ccccc1.
What is the InChIKey of butan-1-amine;cyano benzoate?
The InChIKey is DPYUGCRYTZGQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NO2.C4H11N/c9-6-11-8(10)7-4-2-1-3-5-7;1-2-3-4-5/h1-5H;2-5H2,1H3.
What are the key properties of butan-1-amine;cyano benzoate?
butan-1-amine;cyano benzoate has a molecular weight of 220.27 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-amine;cyano benzoate is sourced from PubChem (CID 156506579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).