3-[(1R)-1-(4-chloro-N-ethyl-3-methylanilino)ethyl]benzonitrile

C18H19ClN2 — CID 118349300

IUPAC3-[(1R)-1-(4-chloro-N-ethyl-3-methylanilino)ethyl]benzonitrile
SMILESCCN(c1ccc(Cl)c(C)c1)[C@H](C)c1cccc(C#N)c1
InChIInChI=1S/C18H19ClN2/c1-4-21(17-8-9-18(19)13(2)10-17)14(3)16-7-5-6-15(11-16)12-20/h5-11,14H,4H2,1-3H3/t14-/m1/s1
InChIKeyAFBXBOSXYKOOOP-CQSZACIVSA-N
MW298.82 g/mol
LogP5.11
Rot. Bonds4

About 3-[(1R)-1-(4-chloro-N-ethyl-3-methylanilino)ethyl]benzonitrile

3-[(1R)-1-(4-chloro-N-ethyl-3-methylanilino)ethyl]benzonitrile (PubChem CID 118349300) has the molecular formula C18H19ClN2 and a molecular weight of 298.82 g/mol. Its IUPAC name is 3-[(1R)-1-(4-chloro-N-ethyl-3-methylanilino)ethyl]benzonitrile.

Molecular Properties

Compound Name3-[(1R)-1-(4-chloro-N-ethyl-3-methylanilino)ethyl]benzonitrile
PubChem CID118349300
Molecular FormulaC18H19ClN2
Molecular Weight298.82 g/mol
Exact Mass298.12
IUPAC Name3-[(1R)-1-(4-chloro-N-ethyl-3-methylanilino)ethyl]benzonitrile
SMILESCCN(c1ccc(Cl)c(C)c1)[C@H](C)c1cccc(C#N)c1
InChIInChI=1S/C18H19ClN2/c1-4-21(17-8-9-18(19)13(2)10-17)14(3)16-7-5-6-15(11-16)12-20/h5-11,14H,4H2,1-3H3/t14-/m1/s1
InChIKeyAFBXBOSXYKOOOP-CQSZACIVSA-N
XLogP5.11
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.82
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-(4-chloro-N-ethyl-3-methylanilino)ethyl]benzonitrile?
The IUPAC name of 3-[(1R)-1-(4-chloro-N-ethyl-3-methylanilino)ethyl]benzonitrile (CID 118349300) is 3-[(1R)-1-(4-chloro-N-ethyl-3-methylanilino)ethyl]benzonitrile.
What is the SMILES notation for 3-[(1R)-1-(4-chloro-N-ethyl-3-methylanilino)ethyl]benzonitrile?
The canonical SMILES for 3-[(1R)-1-(4-chloro-N-ethyl-3-methylanilino)ethyl]benzonitrile is CCN(c1ccc(Cl)c(C)c1)[C@H](C)c1cccc(C#N)c1.
What is the InChIKey of 3-[(1R)-1-(4-chloro-N-ethyl-3-methylanilino)ethyl]benzonitrile?
The InChIKey is AFBXBOSXYKOOOP-CQSZACIVSA-N. The full InChI is InChI=1S/C18H19ClN2/c1-4-21(17-8-9-18(19)13(2)10-17)14(3)16-7-5-6-15(11-16)12-20/h5-11,14H,4H2,1-3H3/t14-/m1/s1.
What are the key properties of 3-[(1R)-1-(4-chloro-N-ethyl-3-methylanilino)ethyl]benzonitrile?
3-[(1R)-1-(4-chloro-N-ethyl-3-methylanilino)ethyl]benzonitrile has a molecular weight of 298.82 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-(4-chloro-N-ethyl-3-methylanilino)ethyl]benzonitrile is sourced from PubChem (CID 118349300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).