4-[(1R)-1-aminoethyl]-2-chloro-5-hydroxybenzonitrile

C9H9ClN2O — CID 130634457

IUPAC4-[(1R)-1-aminoethyl]-2-chloro-5-hydroxybenzonitrile
SMILESC[C@@H](N)c1cc(Cl)c(C#N)cc1O
InChIInChI=1S/C9H9ClN2O/c1-5(12)7-3-8(10)6(4-11)2-9(7)13/h2-3,5,13H,12H2,1H3/t5-/m1/s1
InChIKeyISMDLOBVRAHVPG-RXMQYKEDSA-N
MW196.64 g/mol
LogP1.94
Rot. Bonds1

About 4-[(1R)-1-aminoethyl]-2-chloro-5-hydroxybenzonitrile

4-[(1R)-1-aminoethyl]-2-chloro-5-hydroxybenzonitrile (PubChem CID 130634457) has the molecular formula C9H9ClN2O and a molecular weight of 196.64 g/mol. Its IUPAC name is 4-[(1R)-1-aminoethyl]-2-chloro-5-hydroxybenzonitrile.

Molecular Properties

Compound Name4-[(1R)-1-aminoethyl]-2-chloro-5-hydroxybenzonitrile
PubChem CID130634457
Molecular FormulaC9H9ClN2O
Molecular Weight196.64 g/mol
Exact Mass196.04
IUPAC Name4-[(1R)-1-aminoethyl]-2-chloro-5-hydroxybenzonitrile
SMILESC[C@@H](N)c1cc(Cl)c(C#N)cc1O
InChIInChI=1S/C9H9ClN2O/c1-5(12)7-3-8(10)6(4-11)2-9(7)13/h2-3,5,13H,12H2,1H3/t5-/m1/s1
InChIKeyISMDLOBVRAHVPG-RXMQYKEDSA-N
XLogP1.94
TPSA70.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.64
LogP ≤ 51.94
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-[(1S)-1-aminoethyl]-4,5-dichlorophenol
CID 96708426
5-amino-2-[(1R)-1-aminoethyl]-4-chlorophenol
CID 130770948
2-[(1R)-1-aminoethyl]-4-chloro-5-methylphenol;hydrochloride
CID 175670800
3-(1-aminoethyl)-5-fluoro-2-hydroxybenzonitrile
CID 130062616
3-[(1R)-1-aminoethyl]-4-hydroxybenzonitrile
CID 121233508
2-chloro-4-hydroxy-5-methylbenzonitrile;ethane
CID 145267621
5-tert-butyl-2-chloro-4-propan-2-ylbenzonitrile
CID 122644307
2-chloro-4-(difluoromethyl)-5-methylbenzonitrile
CID 122646546
2-(1-aminoethyl)-5-fluorobenzonitrile
CID 103845918
2-[(1R)-1-aminoethyl]-4,5-difluorophenol
CID 55275252
(3S)-3-amino-3-(4,5-dichloro-2-hydroxyphenyl)propanenitrile
CID 130987877
2-(2-amino-1-hydroxypropyl)-4-chloro-5-methylphenol
CID 84681407

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-aminoethyl]-2-chloro-5-hydroxybenzonitrile?
The IUPAC name of 4-[(1R)-1-aminoethyl]-2-chloro-5-hydroxybenzonitrile (CID 130634457) is 4-[(1R)-1-aminoethyl]-2-chloro-5-hydroxybenzonitrile.
What is the SMILES notation for 4-[(1R)-1-aminoethyl]-2-chloro-5-hydroxybenzonitrile?
The canonical SMILES for 4-[(1R)-1-aminoethyl]-2-chloro-5-hydroxybenzonitrile is C[C@@H](N)c1cc(Cl)c(C#N)cc1O.
What is the InChIKey of 4-[(1R)-1-aminoethyl]-2-chloro-5-hydroxybenzonitrile?
The InChIKey is ISMDLOBVRAHVPG-RXMQYKEDSA-N. The full InChI is InChI=1S/C9H9ClN2O/c1-5(12)7-3-8(10)6(4-11)2-9(7)13/h2-3,5,13H,12H2,1H3/t5-/m1/s1.
What are the key properties of 4-[(1R)-1-aminoethyl]-2-chloro-5-hydroxybenzonitrile?
4-[(1R)-1-aminoethyl]-2-chloro-5-hydroxybenzonitrile has a molecular weight of 196.64 g/mol, XLogP of 1.94, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-aminoethyl]-2-chloro-5-hydroxybenzonitrile is sourced from PubChem (CID 130634457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).