2-[(1R)-3-amino-1-phenylpropoxy]-4-chlorobenzonitrile

C16H15ClN2O — CID 51003749

IUPAC2-[(1R)-3-amino-1-phenylpropoxy]-4-chlorobenzonitrile
SMILESN#Cc1ccc(Cl)cc1O[C@H](CCN)c1ccccc1
InChIInChI=1S/C16H15ClN2O/c17-14-7-6-13(11-19)16(10-14)20-15(8-9-18)12-4-2-1-3-5-12/h1-7,10,15H,8-9,18H2/t15-/m1/s1
InChIKeyGPCXUXJZOSOVLY-OAHLLOKOSA-N
MW286.76 g/mol
LogP3.68
Rot. Bonds5

About 2-[(1R)-3-amino-1-phenylpropoxy]-4-chlorobenzonitrile

2-[(1R)-3-amino-1-phenylpropoxy]-4-chlorobenzonitrile (PubChem CID 51003749) has the molecular formula C16H15ClN2O and a molecular weight of 286.76 g/mol. Its IUPAC name is 2-[(1R)-3-amino-1-phenylpropoxy]-4-chlorobenzonitrile.

Molecular Properties

Compound Name2-[(1R)-3-amino-1-phenylpropoxy]-4-chlorobenzonitrile
PubChem CID51003749
Molecular FormulaC16H15ClN2O
Molecular Weight286.76 g/mol
Exact Mass286.09
IUPAC Name2-[(1R)-3-amino-1-phenylpropoxy]-4-chlorobenzonitrile
SMILESN#Cc1ccc(Cl)cc1O[C@H](CCN)c1ccccc1
InChIInChI=1S/C16H15ClN2O/c17-14-7-6-13(11-19)16(10-14)20-15(8-9-18)12-4-2-1-3-5-12/h1-7,10,15H,8-9,18H2/t15-/m1/s1
InChIKeyGPCXUXJZOSOVLY-OAHLLOKOSA-N
XLogP3.68
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-3-amino-1-phenylpropoxy]-4-chlorobenzonitrile?
The IUPAC name of 2-[(1R)-3-amino-1-phenylpropoxy]-4-chlorobenzonitrile (CID 51003749) is 2-[(1R)-3-amino-1-phenylpropoxy]-4-chlorobenzonitrile.
What is the SMILES notation for 2-[(1R)-3-amino-1-phenylpropoxy]-4-chlorobenzonitrile?
The canonical SMILES for 2-[(1R)-3-amino-1-phenylpropoxy]-4-chlorobenzonitrile is N#Cc1ccc(Cl)cc1O[C@H](CCN)c1ccccc1.
What is the InChIKey of 2-[(1R)-3-amino-1-phenylpropoxy]-4-chlorobenzonitrile?
The InChIKey is GPCXUXJZOSOVLY-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H15ClN2O/c17-14-7-6-13(11-19)16(10-14)20-15(8-9-18)12-4-2-1-3-5-12/h1-7,10,15H,8-9,18H2/t15-/m1/s1.
What are the key properties of 2-[(1R)-3-amino-1-phenylpropoxy]-4-chlorobenzonitrile?
2-[(1R)-3-amino-1-phenylpropoxy]-4-chlorobenzonitrile has a molecular weight of 286.76 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-3-amino-1-phenylpropoxy]-4-chlorobenzonitrile is sourced from PubChem (CID 51003749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).