3-[(1S)-1-aminopropyl]-5-bromo-4-hydroxybenzonitrile;hydrochloride

C10H12BrClN2O — CID 171254443

IUPAC3-[(1S)-1-aminopropyl]-5-bromo-4-hydroxybenzonitrile;hydrochloride
SMILESCC[C@H](N)c1cc(C#N)cc(Br)c1O.Cl
InChIInChI=1S/C10H11BrN2O.ClH/c1-2-9(13)7-3-6(5-12)4-8(11)10(7)14;/h3-4,9,14H,2,13H2,1H3;1H/t9-;/m0./s1
InChIKeyYWDVVWJJFDUZLD-FVGYRXGTSA-N
MW291.58 g/mol
LogP2.86
Rot. Bonds2

About 3-[(1S)-1-aminopropyl]-5-bromo-4-hydroxybenzonitrile;hydrochloride

3-[(1S)-1-aminopropyl]-5-bromo-4-hydroxybenzonitrile;hydrochloride (PubChem CID 171254443) has the molecular formula C10H12BrClN2O and a molecular weight of 291.58 g/mol. Its IUPAC name is 3-[(1S)-1-aminopropyl]-5-bromo-4-hydroxybenzonitrile;hydrochloride.

Molecular Properties

Compound Name3-[(1S)-1-aminopropyl]-5-bromo-4-hydroxybenzonitrile;hydrochloride
PubChem CID171254443
Molecular FormulaC10H12BrClN2O
Molecular Weight291.58 g/mol
Exact Mass289.98
IUPAC Name3-[(1S)-1-aminopropyl]-5-bromo-4-hydroxybenzonitrile;hydrochloride
SMILESCC[C@H](N)c1cc(C#N)cc(Br)c1O.Cl
InChIInChI=1S/C10H11BrN2O.ClH/c1-2-9(13)7-3-6(5-12)4-8(11)10(7)14;/h3-4,9,14H,2,13H2,1H3;1H/t9-;/m0./s1
InChIKeyYWDVVWJJFDUZLD-FVGYRXGTSA-N
XLogP2.86
TPSA70.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.58
LogP ≤ 52.86
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

3-[(1R)-1-amino-2-fluoroethyl]-5-bromo-4-hydroxybenzonitrile;hydrochloride
CID 171254455
3-bromo-5-[(1S)-1,2-diaminoethyl]-4-hydroxybenzonitrile
CID 130797872
3-[(1S)-1-aminopropyl]-4-hydroxy-5-methoxybenzonitrile;hydrochloride
CID 171254947
3-[(1R)-1-aminopropyl]-4-hydroxy-5-nitrobenzonitrile;hydrochloride
CID 171259133
methyl (3R)-3-amino-3-(3-bromo-5-cyano-2-hydroxyphenyl)propanoate
CID 171257790
2-[(1R)-1-aminopropyl]-6-bromo-4-methoxyphenol;hydrochloride
CID 171257647
2-[(1R)-1-aminopropyl]-6-bromo-4-methoxyphenol
CID 131167038
2-[(1S)-1-aminopropyl]-6-bromo-4-methoxyphenol
CID 130699655
3-[(S)-amino(cyclopropyl)methyl]-5-bromo-4-hydroxybenzonitrile
CID 131336404
3-[(R)-amino(cyclopropyl)methyl]-5-bromo-4-hydroxybenzonitrile
CID 131382433
3-[(R)-amino(cyclohexyl)methyl]-5-bromo-4-hydroxybenzonitrile;hydrochloride
CID 171257806
3-[(1S)-1-aminobutyl]-5-fluoro-4-hydroxybenzonitrile;hydrochloride
CID 171254427

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-aminopropyl]-5-bromo-4-hydroxybenzonitrile;hydrochloride?
The IUPAC name of 3-[(1S)-1-aminopropyl]-5-bromo-4-hydroxybenzonitrile;hydrochloride (CID 171254443) is 3-[(1S)-1-aminopropyl]-5-bromo-4-hydroxybenzonitrile;hydrochloride.
What is the SMILES notation for 3-[(1S)-1-aminopropyl]-5-bromo-4-hydroxybenzonitrile;hydrochloride?
The canonical SMILES for 3-[(1S)-1-aminopropyl]-5-bromo-4-hydroxybenzonitrile;hydrochloride is CC[C@H](N)c1cc(C#N)cc(Br)c1O.Cl.
What is the InChIKey of 3-[(1S)-1-aminopropyl]-5-bromo-4-hydroxybenzonitrile;hydrochloride?
The InChIKey is YWDVVWJJFDUZLD-FVGYRXGTSA-N. The full InChI is InChI=1S/C10H11BrN2O.ClH/c1-2-9(13)7-3-6(5-12)4-8(11)10(7)14;/h3-4,9,14H,2,13H2,1H3;1H/t9-;/m0./s1.
What are the key properties of 3-[(1S)-1-aminopropyl]-5-bromo-4-hydroxybenzonitrile;hydrochloride?
3-[(1S)-1-aminopropyl]-5-bromo-4-hydroxybenzonitrile;hydrochloride has a molecular weight of 291.58 g/mol, XLogP of 2.86, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-aminopropyl]-5-bromo-4-hydroxybenzonitrile;hydrochloride is sourced from PubChem (CID 171254443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).