2-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(cyclohexylamino)acetonitrile

C15H19BrN2O2 — CID 60998251

IUPAC2-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(cyclohexylamino)acetonitrile
SMILESCOc1cc(C(C#N)NC2CCCCC2)cc(Br)c1O
InChIInChI=1S/C15H19BrN2O2/c1-20-14-8-10(7-12(16)15(14)19)13(9-17)18-11-5-3-2-4-6-11/h7-8,11,13,18-19H,2-6H2,1H3
InChIKeyTWQHHKOFHOKVAE-UHFFFAOYSA-N
MW339.23 g/mol
LogP3.65
Rot. Bonds4

About 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(cyclohexylamino)acetonitrile

2-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(cyclohexylamino)acetonitrile (PubChem CID 60998251) has the molecular formula C15H19BrN2O2 and a molecular weight of 339.23 g/mol. Its IUPAC name is 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(cyclohexylamino)acetonitrile.

Molecular Properties

Compound Name2-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(cyclohexylamino)acetonitrile
PubChem CID60998251
Molecular FormulaC15H19BrN2O2
Molecular Weight339.23 g/mol
Exact Mass338.06
IUPAC Name2-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(cyclohexylamino)acetonitrile
SMILESCOc1cc(C(C#N)NC2CCCCC2)cc(Br)c1O
InChIInChI=1S/C15H19BrN2O2/c1-20-14-8-10(7-12(16)15(14)19)13(9-17)18-11-5-3-2-4-6-11/h7-8,11,13,18-19H,2-6H2,1H3
InChIKeyTWQHHKOFHOKVAE-UHFFFAOYSA-N
XLogP3.65
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.23
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(cyclohexylamino)acetonitrile?
The IUPAC name of 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(cyclohexylamino)acetonitrile (CID 60998251) is 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(cyclohexylamino)acetonitrile.
What is the SMILES notation for 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(cyclohexylamino)acetonitrile?
The canonical SMILES for 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(cyclohexylamino)acetonitrile is COc1cc(C(C#N)NC2CCCCC2)cc(Br)c1O.
What is the InChIKey of 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(cyclohexylamino)acetonitrile?
The InChIKey is TWQHHKOFHOKVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O2/c1-20-14-8-10(7-12(16)15(14)19)13(9-17)18-11-5-3-2-4-6-11/h7-8,11,13,18-19H,2-6H2,1H3.
What are the key properties of 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(cyclohexylamino)acetonitrile?
2-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(cyclohexylamino)acetonitrile has a molecular weight of 339.23 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(cyclohexylamino)acetonitrile is sourced from PubChem (CID 60998251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).