[4-cyano-3-(cycloheptylamino)phenoxy]boronic acid

C14H19BN2O3 — CID 142717954

IUPAC[4-cyano-3-(cycloheptylamino)phenoxy]boronic acid
SMILESN#Cc1ccc(OB(O)O)cc1NC1CCCCCC1
InChIInChI=1S/C14H19BN2O3/c16-10-11-7-8-13(20-15(18)19)9-14(11)17-12-5-3-1-2-4-6-12/h7-9,12,17-19H,1-6H2
InChIKeyXWFIPUGNPRGOOF-UHFFFAOYSA-N
MW274.13 g/mol
LogP2.04
Rot. Bonds4

About [4-cyano-3-(cycloheptylamino)phenoxy]boronic acid

[4-cyano-3-(cycloheptylamino)phenoxy]boronic acid (PubChem CID 142717954) has the molecular formula C14H19BN2O3 and a molecular weight of 274.13 g/mol. Its IUPAC name is [4-cyano-3-(cycloheptylamino)phenoxy]boronic acid.

Molecular Properties

Compound Name[4-cyano-3-(cycloheptylamino)phenoxy]boronic acid
PubChem CID142717954
Molecular FormulaC14H19BN2O3
Molecular Weight274.13 g/mol
Exact Mass274.15
IUPAC Name[4-cyano-3-(cycloheptylamino)phenoxy]boronic acid
SMILESN#Cc1ccc(OB(O)O)cc1NC1CCCCCC1
InChIInChI=1S/C14H19BN2O3/c16-10-11-7-8-13(20-15(18)19)9-14(11)17-12-5-3-1-2-4-6-12/h7-9,12,17-19H,1-6H2
InChIKeyXWFIPUGNPRGOOF-UHFFFAOYSA-N
XLogP2.04
TPSA85.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.13
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-cyano-3-(propan-2-ylamino)phenoxy]boronic acid
CID 142717957
2-(cyclopentylamino)benzonitrile
CID 10535560
2-[(1,1-dioxothian-4-yl)amino]-4-methoxybenzonitrile
CID 81298951
(3-chloro-4-cyanophenoxy)boronic acid
CID 142717961
4-(cycloheptylamino)-2,3-difluorobenzonitrile
CID 114017647
[4-cyano-3-(2-propan-2-yloxyethylamino)phenoxy]boronic acid
CID 142717959
3-(5-bromo-2-cyanoanilino)cyclohexane-1-carboxylic acid
CID 114900998
2-(azepan-4-ylamino)-4-methylbenzonitrile
CID 107173825
2-(cyclopropylamino)-4-nitrobenzonitrile
CID 171316320
2-(cyclohexylamino)-5-methylsulfanylbenzonitrile
CID 142534987
4-bromo-2-[(2-hydroxycyclohexyl)amino]benzonitrile
CID 114905279
2-(cyclohexylamino)-7-methoxyquinoline-3-carbonitrile
CID 865254

Frequently Asked Questions

What is the IUPAC name of [4-cyano-3-(cycloheptylamino)phenoxy]boronic acid?
The IUPAC name of [4-cyano-3-(cycloheptylamino)phenoxy]boronic acid (CID 142717954) is [4-cyano-3-(cycloheptylamino)phenoxy]boronic acid.
What is the SMILES notation for [4-cyano-3-(cycloheptylamino)phenoxy]boronic acid?
The canonical SMILES for [4-cyano-3-(cycloheptylamino)phenoxy]boronic acid is N#Cc1ccc(OB(O)O)cc1NC1CCCCCC1.
What is the InChIKey of [4-cyano-3-(cycloheptylamino)phenoxy]boronic acid?
The InChIKey is XWFIPUGNPRGOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BN2O3/c16-10-11-7-8-13(20-15(18)19)9-14(11)17-12-5-3-1-2-4-6-12/h7-9,12,17-19H,1-6H2.
What are the key properties of [4-cyano-3-(cycloheptylamino)phenoxy]boronic acid?
[4-cyano-3-(cycloheptylamino)phenoxy]boronic acid has a molecular weight of 274.13 g/mol, XLogP of 2.04, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-cyano-3-(cycloheptylamino)phenoxy]boronic acid is sourced from PubChem (CID 142717954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).