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

C10H11ClN2O — CID 131150462

IUPAC3-[(1S)-1-amino-2-methoxyethyl]-5-chlorobenzonitrile
SMILESCOC[C@@H](N)c1cc(Cl)cc(C#N)c1
InChIInChI=1S/C10H11ClN2O/c1-14-6-10(13)8-2-7(5-12)3-9(11)4-8/h2-4,10H,6,13H2,1H3/t10-/m1/s1
InChIKeyRUMASHZLUWLRCS-SNVBAGLBSA-N
MW210.66 g/mol
LogP1.86
Rot. Bonds3

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

3-[(1S)-1-amino-2-methoxyethyl]-5-chlorobenzonitrile (PubChem CID 131150462) has the molecular formula C10H11ClN2O and a molecular weight of 210.66 g/mol. Its IUPAC name is 3-[(1S)-1-amino-2-methoxyethyl]-5-chlorobenzonitrile.

Molecular Properties

Compound Name3-[(1S)-1-amino-2-methoxyethyl]-5-chlorobenzonitrile
PubChem CID131150462
Molecular FormulaC10H11ClN2O
Molecular Weight210.66 g/mol
Exact Mass210.06
IUPAC Name3-[(1S)-1-amino-2-methoxyethyl]-5-chlorobenzonitrile
SMILESCOC[C@@H](N)c1cc(Cl)cc(C#N)c1
InChIInChI=1S/C10H11ClN2O/c1-14-6-10(13)8-2-7(5-12)3-9(11)4-8/h2-4,10H,6,13H2,1H3/t10-/m1/s1
InChIKeyRUMASHZLUWLRCS-SNVBAGLBSA-N
XLogP1.86
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.66
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,5-dichlorophenyl)-2-methoxyethanamine
CID 112693325
3-[(1S)-1-amino-2-methoxyethyl]-5-bromobenzonitrile
CID 131081660
3-[(1S)-1-amino-2-cyanoethyl]-5-chlorobenzonitrile
CID 131062688
(1S)-1-(3,5-dibromophenyl)-2-methoxyethanamine
CID 131077040
(1R)-1-(3,5-difluorophenyl)-2-methoxyethanamine
CID 55272435
3-[(1R)-1-amino-2-methoxyethyl]-2-chlorobenzonitrile
CID 131151165
1-(2,6-dimethyl-4-pyridinyl)-2-methoxyethanamine
CID 107503103
(3R)-3-amino-3-(3,5-dichlorophenyl)propanenitrile;hydrochloride
CID 171260377
4-[(1S)-1-amino-2-methoxyethyl]-2,6-difluoroaniline
CID 131118509
3-(2-amino-2-phenylethoxy)-5-methoxybenzonitrile
CID 103567459
2-[4-(1-amino-2-methoxyethyl)thiophen-2-yl]acetonitrile
CID 55269031
3-chloro-5-ethylbenzonitrile
CID 89040828

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-amino-2-methoxyethyl]-5-chlorobenzonitrile?
The IUPAC name of 3-[(1S)-1-amino-2-methoxyethyl]-5-chlorobenzonitrile (CID 131150462) is 3-[(1S)-1-amino-2-methoxyethyl]-5-chlorobenzonitrile.
What is the SMILES notation for 3-[(1S)-1-amino-2-methoxyethyl]-5-chlorobenzonitrile?
The canonical SMILES for 3-[(1S)-1-amino-2-methoxyethyl]-5-chlorobenzonitrile is COC[C@@H](N)c1cc(Cl)cc(C#N)c1.
What is the InChIKey of 3-[(1S)-1-amino-2-methoxyethyl]-5-chlorobenzonitrile?
The InChIKey is RUMASHZLUWLRCS-SNVBAGLBSA-N. The full InChI is InChI=1S/C10H11ClN2O/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-chlorobenzonitrile?
3-[(1S)-1-amino-2-methoxyethyl]-5-chlorobenzonitrile has a molecular weight of 210.66 g/mol, XLogP of 1.86, 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-chlorobenzonitrile is sourced from PubChem (CID 131150462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).