4-[1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]ethyl]benzonitrile

C17H17ClN2 — CID 81353264

IUPAC4-[1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]ethyl]benzonitrile
SMILESCC(N[C@@H](C)c1ccc(Cl)cc1)c1ccc(C#N)cc1
InChIInChI=1S/C17H17ClN2/c1-12(15-5-3-14(11-19)4-6-15)20-13(2)16-7-9-17(18)10-8-16/h3-10,12-13,20H,1-2H3/t12?,13-/m0/s1
InChIKeyOALZRGDRJXZMOO-ABLWVSNPSA-N
MW284.79 g/mol
LogP4.62
Rot. Bonds4

About 4-[1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]ethyl]benzonitrile

4-[1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]ethyl]benzonitrile (PubChem CID 81353264) has the molecular formula C17H17ClN2 and a molecular weight of 284.79 g/mol. Its IUPAC name is 4-[1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]ethyl]benzonitrile
PubChem CID81353264
Molecular FormulaC17H17ClN2
Molecular Weight284.79 g/mol
Exact Mass284.11
IUPAC Name4-[1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]ethyl]benzonitrile
SMILESCC(N[C@@H](C)c1ccc(Cl)cc1)c1ccc(C#N)cc1
InChIInChI=1S/C17H17ClN2/c1-12(15-5-3-14(11-19)4-6-15)20-13(2)16-7-9-17(18)10-8-16/h3-10,12-13,20H,1-2H3/t12?,13-/m0/s1
InChIKeyOALZRGDRJXZMOO-ABLWVSNPSA-N
XLogP4.62
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[1-[1-(4-chlorophenyl)propan-2-ylamino]ethyl]benzonitrile
CID 43677704
4-[1-(propan-2-ylamino)ethyl]benzonitrile
CID 43190054
4-[1-(4-chlorophenyl)ethyl]benzonitrile
CID 77428758
4-[1-[[(1S)-1-(4-bromophenyl)ethyl]amino]ethyl]benzonitrile
CID 81359050
4-chloro-N-[1-(4-cyanophenyl)ethyl]benzamide
CID 47161757
N-[1-(4-chlorophenyl)ethyl]-4-cyanobenzamide
CID 4823964
4-[1-[1-(2-chlorophenyl)ethylamino]ethyl]benzonitrile
CID 43202684
4-[1-(4-chlorophenyl)-2-hydroxypropyl]benzonitrile
CID 90078957
(1S)-N-[1-(4-chlorophenyl)ethyl]-1-(4-methylphenyl)ethanamine
CID 81355634
4-(1-aminoethyl)benzonitrile
CID 11544790
4-[1-(1,3-dihydroxypropan-2-ylamino)ethyl]benzonitrile
CID 65310365
4-[1-[[(1R)-1-(2-methylphenyl)ethyl]amino]ethyl]benzonitrile
CID 81373534

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]ethyl]benzonitrile?
The IUPAC name of 4-[1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]ethyl]benzonitrile (CID 81353264) is 4-[1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]ethyl]benzonitrile.
What is the SMILES notation for 4-[1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]ethyl]benzonitrile?
The canonical SMILES for 4-[1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]ethyl]benzonitrile is CC(N[C@@H](C)c1ccc(Cl)cc1)c1ccc(C#N)cc1.
What is the InChIKey of 4-[1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]ethyl]benzonitrile?
The InChIKey is OALZRGDRJXZMOO-ABLWVSNPSA-N. The full InChI is InChI=1S/C17H17ClN2/c1-12(15-5-3-14(11-19)4-6-15)20-13(2)16-7-9-17(18)10-8-16/h3-10,12-13,20H,1-2H3/t12?,13-/m0/s1.
What are the key properties of 4-[1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]ethyl]benzonitrile?
4-[1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]ethyl]benzonitrile has a molecular weight of 284.79 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]ethyl]benzonitrile is sourced from PubChem (CID 81353264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).