3-[(S)-amino(oxan-4-yl)methyl]-5-bromo-4-hydroxybenzonitrile;hydrochloride

C13H16BrClN2O2 — CID 171254468

IUPAC3-[(S)-amino(oxan-4-yl)methyl]-5-bromo-4-hydroxybenzonitrile;hydrochloride
SMILESCl.N#Cc1cc(Br)c(O)c([C@@H](N)C2CCOCC2)c1
InChIInChI=1S/C13H15BrN2O2.ClH/c14-11-6-8(7-15)5-10(13(11)17)12(16)9-1-3-18-4-2-9;/h5-6,9,12,17H,1-4,16H2;1H/t12-;/m0./s1
InChIKeyREYDFTUKJRSVGF-YDALLXLXSA-N
MW347.64 g/mol
LogP2.87
Rot. Bonds2

About 3-[(S)-amino(oxan-4-yl)methyl]-5-bromo-4-hydroxybenzonitrile;hydrochloride

3-[(S)-amino(oxan-4-yl)methyl]-5-bromo-4-hydroxybenzonitrile;hydrochloride (PubChem CID 171254468) has the molecular formula C13H16BrClN2O2 and a molecular weight of 347.64 g/mol. Its IUPAC name is 3-[(S)-amino(oxan-4-yl)methyl]-5-bromo-4-hydroxybenzonitrile;hydrochloride.

Molecular Properties

Compound Name3-[(S)-amino(oxan-4-yl)methyl]-5-bromo-4-hydroxybenzonitrile;hydrochloride
PubChem CID171254468
Molecular FormulaC13H16BrClN2O2
Molecular Weight347.64 g/mol
Exact Mass346.01
IUPAC Name3-[(S)-amino(oxan-4-yl)methyl]-5-bromo-4-hydroxybenzonitrile;hydrochloride
SMILESCl.N#Cc1cc(Br)c(O)c([C@@H](N)C2CCOCC2)c1
InChIInChI=1S/C13H15BrN2O2.ClH/c14-11-6-8(7-15)5-10(13(11)17)12(16)9-1-3-18-4-2-9;/h5-6,9,12,17H,1-4,16H2;1H/t12-;/m0./s1
InChIKeyREYDFTUKJRSVGF-YDALLXLXSA-N
XLogP2.87
TPSA79.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.64
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

3-[(R)-amino(cyclopropyl)methyl]-5-bromo-4-hydroxybenzonitrile
CID 131382433
3-[(S)-amino(cyclopropyl)methyl]-5-bromo-4-hydroxybenzonitrile
CID 131336404
3-[(R)-amino(cyclohexyl)methyl]-5-bromo-4-hydroxybenzonitrile;hydrochloride
CID 171257806
2-[(S)-amino(oxan-4-yl)methyl]-4,6-dibromophenol;hydrochloride
CID 171238683
2-[(R)-amino(oxan-4-yl)methyl]-6-bromophenol;hydrochloride
CID 171247310
2-[(S)-amino(cyclopropyl)methyl]-4,6-dibromophenol;hydrochloride
CID 171217183
3-[(S)-amino(cyclohexyl)methyl]-4-hydroxy-5-nitrobenzonitrile;hydrochloride
CID 171255816
3-[(S)-amino(cyclopropyl)methyl]-4-hydroxy-5-methoxybenzonitrile;hydrochloride
CID 171254966
3-[(R)-amino(cyclohexyl)methyl]-5-fluoro-4-hydroxybenzonitrile;hydrochloride
CID 171257762
3-[(1R)-1-amino-2-fluoroethyl]-5-bromo-4-hydroxybenzonitrile;hydrochloride
CID 171254455
3-[(S)-amino(cyclopentyl)methyl]-5-fluoro-4-hydroxybenzonitrile
CID 171254416
3-bromo-5-[(1S)-1,2-diaminoethyl]-4-hydroxybenzonitrile
CID 130797872

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-amino(oxan-4-yl)methyl]-5-bromo-4-hydroxybenzonitrile;hydrochloride?
The IUPAC name of 3-[(S)-amino(oxan-4-yl)methyl]-5-bromo-4-hydroxybenzonitrile;hydrochloride (CID 171254468) is 3-[(S)-amino(oxan-4-yl)methyl]-5-bromo-4-hydroxybenzonitrile;hydrochloride.
What is the SMILES notation for 3-[(S)-amino(oxan-4-yl)methyl]-5-bromo-4-hydroxybenzonitrile;hydrochloride?
The canonical SMILES for 3-[(S)-amino(oxan-4-yl)methyl]-5-bromo-4-hydroxybenzonitrile;hydrochloride is Cl.N#Cc1cc(Br)c(O)c([C@@H](N)C2CCOCC2)c1.
What is the InChIKey of 3-[(S)-amino(oxan-4-yl)methyl]-5-bromo-4-hydroxybenzonitrile;hydrochloride?
The InChIKey is REYDFTUKJRSVGF-YDALLXLXSA-N. The full InChI is InChI=1S/C13H15BrN2O2.ClH/c14-11-6-8(7-15)5-10(13(11)17)12(16)9-1-3-18-4-2-9;/h5-6,9,12,17H,1-4,16H2;1H/t12-;/m0./s1.
What are the key properties of 3-[(S)-amino(oxan-4-yl)methyl]-5-bromo-4-hydroxybenzonitrile;hydrochloride?
3-[(S)-amino(oxan-4-yl)methyl]-5-bromo-4-hydroxybenzonitrile;hydrochloride has a molecular weight of 347.64 g/mol, XLogP of 2.87, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-amino(oxan-4-yl)methyl]-5-bromo-4-hydroxybenzonitrile;hydrochloride is sourced from PubChem (CID 171254468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).