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

C10H11BrN2O — CID 131081660

IUPAC3-[(1S)-1-amino-2-methoxyethyl]-5-bromobenzonitrile
SMILESCOC[C@@H](N)c1cc(Br)cc(C#N)c1
InChIInChI=1S/C10H11BrN2O/c1-14-6-10(13)8-2-7(5-12)3-9(11)4-8/h2-4,10H,6,13H2,1H3/t10-/m1/s1
InChIKeyVZMHZTMQDIARLV-SNVBAGLBSA-N
MW255.12 g/mol
LogP1.97
Rot. Bonds3

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

3-[(1S)-1-amino-2-methoxyethyl]-5-bromobenzonitrile (PubChem CID 131081660) has the molecular formula C10H11BrN2O and a molecular weight of 255.12 g/mol. Its IUPAC name is 3-[(1S)-1-amino-2-methoxyethyl]-5-bromobenzonitrile.

Molecular Properties

Compound Name3-[(1S)-1-amino-2-methoxyethyl]-5-bromobenzonitrile
PubChem CID131081660
Molecular FormulaC10H11BrN2O
Molecular Weight255.12 g/mol
Exact Mass254.01
IUPAC Name3-[(1S)-1-amino-2-methoxyethyl]-5-bromobenzonitrile
SMILESCOC[C@@H](N)c1cc(Br)cc(C#N)c1
InChIInChI=1S/C10H11BrN2O/c1-14-6-10(13)8-2-7(5-12)3-9(11)4-8/h2-4,10H,6,13H2,1H3/t10-/m1/s1
InChIKeyVZMHZTMQDIARLV-SNVBAGLBSA-N
XLogP1.97
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.12
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-(3,5-dibromophenyl)-2-methoxyethanamine
CID 131077040
3-[(1S)-1-amino-2-methoxyethyl]-5-chlorobenzonitrile
CID 131150462
3-[(1S)-1-amino-2-methylpropyl]-5-bromobenzonitrile
CID 130778513
3-[(1S,2S)-1-amino-2-hydroxypropyl]-5-bromobenzonitrile
CID 131067945
(1S)-1-(4-bromophenyl)-2-methoxyethanamine
CID 95448248
3-bromo-5-(2,3-dimethoxypropylamino)benzonitrile
CID 114100205
3-bromo-5-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzonitrile
CID 106161690
3-bromo-5-(2-methoxyethylamino)benzonitrile
CID 68773351
3-bromo-5-[2-hydroxy-1-(methylamino)ethyl]benzonitrile
CID 130041432
3-bromo-5-[(3-hydroxy-4-methoxybutyl)amino]benzonitrile
CID 114163749
1-(3,5-dichlorophenyl)-2-methoxyethanamine
CID 112693325
(1R)-1-(3,5-difluorophenyl)-2-methoxyethanamine
CID 55272435

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-amino-2-methoxyethyl]-5-bromobenzonitrile?
The IUPAC name of 3-[(1S)-1-amino-2-methoxyethyl]-5-bromobenzonitrile (CID 131081660) is 3-[(1S)-1-amino-2-methoxyethyl]-5-bromobenzonitrile.
What is the SMILES notation for 3-[(1S)-1-amino-2-methoxyethyl]-5-bromobenzonitrile?
The canonical SMILES for 3-[(1S)-1-amino-2-methoxyethyl]-5-bromobenzonitrile is COC[C@@H](N)c1cc(Br)cc(C#N)c1.
What is the InChIKey of 3-[(1S)-1-amino-2-methoxyethyl]-5-bromobenzonitrile?
The InChIKey is VZMHZTMQDIARLV-SNVBAGLBSA-N. The full InChI is InChI=1S/C10H11BrN2O/c1-14-6-10(13)8-2-7(5-12)3-9(11)4-8/h2-4,10H,6,13H2,1H3/t10-/m1/s1.
What are the key properties of 3-[(1S)-1-amino-2-methoxyethyl]-5-bromobenzonitrile?
3-[(1S)-1-amino-2-methoxyethyl]-5-bromobenzonitrile has a molecular weight of 255.12 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-amino-2-methoxyethyl]-5-bromobenzonitrile is sourced from PubChem (CID 131081660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).