3-[(R)-amino(cyclopentyl)methyl]-4-bromo-2-hydroxybenzonitrile

C13H15BrN2O — CID 171257889

IUPAC3-[(R)-amino(cyclopentyl)methyl]-4-bromo-2-hydroxybenzonitrile
SMILESN#Cc1ccc(Br)c([C@H](N)C2CCCC2)c1O
InChIInChI=1S/C13H15BrN2O/c14-10-6-5-9(7-15)13(17)11(10)12(16)8-3-1-2-4-8/h5-6,8,12,17H,1-4,16H2/t12-/m1/s1
InChIKeySROAGNGCKVMCRE-GFCCVEGCSA-N
MW295.18 g/mol
LogP3.22
Rot. Bonds2

About 3-[(R)-amino(cyclopentyl)methyl]-4-bromo-2-hydroxybenzonitrile

3-[(R)-amino(cyclopentyl)methyl]-4-bromo-2-hydroxybenzonitrile (PubChem CID 171257889) has the molecular formula C13H15BrN2O and a molecular weight of 295.18 g/mol. Its IUPAC name is 3-[(R)-amino(cyclopentyl)methyl]-4-bromo-2-hydroxybenzonitrile.

Molecular Properties

Compound Name3-[(R)-amino(cyclopentyl)methyl]-4-bromo-2-hydroxybenzonitrile
PubChem CID171257889
Molecular FormulaC13H15BrN2O
Molecular Weight295.18 g/mol
Exact Mass294.04
IUPAC Name3-[(R)-amino(cyclopentyl)methyl]-4-bromo-2-hydroxybenzonitrile
SMILESN#Cc1ccc(Br)c([C@H](N)C2CCCC2)c1O
InChIInChI=1S/C13H15BrN2O/c14-10-6-5-9(7-15)13(17)11(10)12(16)8-3-1-2-4-8/h5-6,8,12,17H,1-4,16H2/t12-/m1/s1
InChIKeySROAGNGCKVMCRE-GFCCVEGCSA-N
XLogP3.22
TPSA70.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(S)-amino(cyclopentyl)methyl]-3,6-dibromophenol
CID 131500799
2-[(S)-amino(cyclopentyl)methyl]-3-bromo-6-fluorophenol;hydrochloride
CID 171253038
4-bromo-3-[(R)-cyclopentyl(piperazin-1-yl)methyl]-2-hydroxybenzonitrile
CID 171301412
2-[(S)-amino(cyclopentyl)methyl]-3-bromo-6-methoxyphenol;hydrochloride
CID 171254231
2-[(S)-amino(cyclohexyl)methyl]-3-hydroxy-4-methoxybenzonitrile
CID 171255026
4-bromo-3-[(S)-cyclobutyl(piperazin-1-yl)methyl]-2-hydroxybenzonitrile;dihydrochloride
CID 171298931
3-[(1S)-1-amino-2,2-dimethylpropyl]-4-bromo-2-hydroxybenzonitrile;hydrochloride
CID 171254565
3-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-bromo-2-hydroxybenzonitrile;hydrochloride
CID 171254539
3-[(S)-amino(cyclobutyl)methyl]-4-bromo-2-hydroxybenzoic acid;hydrochloride
CID 171254636
2-[(R)-amino(oxan-4-yl)methyl]-3,6-dibromophenol;hydrochloride
CID 171256660
3-[(R)-amino(cyclohexyl)methyl]-5-bromo-4-hydroxybenzonitrile;hydrochloride
CID 171257806
2-[(S)-amino(cyclobutyl)methyl]-6-bromo-3-(trifluoromethyl)phenol;hydrochloride
CID 171255701

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-amino(cyclopentyl)methyl]-4-bromo-2-hydroxybenzonitrile?
The IUPAC name of 3-[(R)-amino(cyclopentyl)methyl]-4-bromo-2-hydroxybenzonitrile (CID 171257889) is 3-[(R)-amino(cyclopentyl)methyl]-4-bromo-2-hydroxybenzonitrile.
What is the SMILES notation for 3-[(R)-amino(cyclopentyl)methyl]-4-bromo-2-hydroxybenzonitrile?
The canonical SMILES for 3-[(R)-amino(cyclopentyl)methyl]-4-bromo-2-hydroxybenzonitrile is N#Cc1ccc(Br)c([C@H](N)C2CCCC2)c1O.
What is the InChIKey of 3-[(R)-amino(cyclopentyl)methyl]-4-bromo-2-hydroxybenzonitrile?
The InChIKey is SROAGNGCKVMCRE-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H15BrN2O/c14-10-6-5-9(7-15)13(17)11(10)12(16)8-3-1-2-4-8/h5-6,8,12,17H,1-4,16H2/t12-/m1/s1.
What are the key properties of 3-[(R)-amino(cyclopentyl)methyl]-4-bromo-2-hydroxybenzonitrile?
3-[(R)-amino(cyclopentyl)methyl]-4-bromo-2-hydroxybenzonitrile has a molecular weight of 295.18 g/mol, XLogP of 3.22, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(R)-amino(cyclopentyl)methyl]-4-bromo-2-hydroxybenzonitrile is sourced from PubChem (CID 171257889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).