3-[(1S,2S)-1-amino-2-hydroxypropyl]-5-bromobenzonitrile

C10H11BrN2O — CID 131067945

IUPAC3-[(1S,2S)-1-amino-2-hydroxypropyl]-5-bromobenzonitrile
SMILESC[C@H](O)[C@@H](N)c1cc(Br)cc(C#N)c1
InChIInChI=1S/C10H11BrN2O/c1-6(14)10(13)8-2-7(5-12)3-9(11)4-8/h2-4,6,10,14H,13H2,1H3/t6-,10+/m0/s1
InChIKeyUCPOQPNXVVXUNE-QUBYGPBYSA-N
MW255.12 g/mol
LogP1.70
Rot. Bonds2

About 3-[(1S,2S)-1-amino-2-hydroxypropyl]-5-bromobenzonitrile

3-[(1S,2S)-1-amino-2-hydroxypropyl]-5-bromobenzonitrile (PubChem CID 131067945) has the molecular formula C10H11BrN2O and a molecular weight of 255.12 g/mol. Its IUPAC name is 3-[(1S,2S)-1-amino-2-hydroxypropyl]-5-bromobenzonitrile.

Molecular Properties

Compound Name3-[(1S,2S)-1-amino-2-hydroxypropyl]-5-bromobenzonitrile
PubChem CID131067945
Molecular FormulaC10H11BrN2O
Molecular Weight255.12 g/mol
Exact Mass254.01
IUPAC Name3-[(1S,2S)-1-amino-2-hydroxypropyl]-5-bromobenzonitrile
SMILESC[C@H](O)[C@@H](N)c1cc(Br)cc(C#N)c1
InChIInChI=1S/C10H11BrN2O/c1-6(14)10(13)8-2-7(5-12)3-9(11)4-8/h2-4,6,10,14H,13H2,1H3/t6-,10+/m0/s1
InChIKeyUCPOQPNXVVXUNE-QUBYGPBYSA-N
XLogP1.70
TPSA70.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.12
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(1S)-1-amino-2-methylpropyl]-5-bromobenzonitrile
CID 130778513
3-[(1S)-1-amino-2-hydroxypropyl]benzonitrile
CID 131098129
(1R,2S)-1-amino-1-(3-bromo-5-fluorophenyl)propan-2-ol
CID 130982390
3-[(1S,2R)-1-amino-2-hydroxypropyl]benzonitrile;hydrochloride
CID 171267137
3-[(1S)-1-amino-2-methoxyethyl]-5-bromobenzonitrile
CID 131081660
3-bromo-5-[2-hydroxy-1-(methylamino)ethyl]benzonitrile
CID 130041432
(1S,2R)-1-amino-1-(3,5-dibromophenyl)-3-methylbutan-2-ol
CID 171270900
(1R,2R)-1-amino-1-(4-bromophenyl)propan-2-ol
CID 59069368
4-[(1S,2R)-1-amino-2-hydroxypropyl]-2,6-dibromophenol;hydrochloride
CID 171266843
4-[(1R,2S)-1-amino-2-hydroxypropyl]-2,6-dibromophenol;hydrochloride
CID 171261157
4-[(1S,2S)-1-amino-2-hydroxypropyl]thiophene-2-carbonitrile
CID 55293892
(1R,2R)-1-amino-1-(3,5-dimethylphenyl)propan-2-ol
CID 130921857

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S)-1-amino-2-hydroxypropyl]-5-bromobenzonitrile?
The IUPAC name of 3-[(1S,2S)-1-amino-2-hydroxypropyl]-5-bromobenzonitrile (CID 131067945) is 3-[(1S,2S)-1-amino-2-hydroxypropyl]-5-bromobenzonitrile.
What is the SMILES notation for 3-[(1S,2S)-1-amino-2-hydroxypropyl]-5-bromobenzonitrile?
The canonical SMILES for 3-[(1S,2S)-1-amino-2-hydroxypropyl]-5-bromobenzonitrile is C[C@H](O)[C@@H](N)c1cc(Br)cc(C#N)c1.
What is the InChIKey of 3-[(1S,2S)-1-amino-2-hydroxypropyl]-5-bromobenzonitrile?
The InChIKey is UCPOQPNXVVXUNE-QUBYGPBYSA-N. The full InChI is InChI=1S/C10H11BrN2O/c1-6(14)10(13)8-2-7(5-12)3-9(11)4-8/h2-4,6,10,14H,13H2,1H3/t6-,10+/m0/s1.
What are the key properties of 3-[(1S,2S)-1-amino-2-hydroxypropyl]-5-bromobenzonitrile?
3-[(1S,2S)-1-amino-2-hydroxypropyl]-5-bromobenzonitrile has a molecular weight of 255.12 g/mol, XLogP of 1.70, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S)-1-amino-2-hydroxypropyl]-5-bromobenzonitrile is sourced from PubChem (CID 131067945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).