4-[1-[1-(4-chlorophenyl)propan-2-ylamino]ethyl]benzonitrile

C18H19ClN2 — CID 43677704

IUPAC4-[1-[1-(4-chlorophenyl)propan-2-ylamino]ethyl]benzonitrile
SMILESCC(Cc1ccc(Cl)cc1)NC(C)c1ccc(C#N)cc1
InChIInChI=1S/C18H19ClN2/c1-13(11-15-5-9-18(19)10-6-15)21-14(2)17-7-3-16(12-20)4-8-17/h3-10,13-14,21H,11H2,1-2H3
InChIKeyOYPYQDHHNBXHPC-UHFFFAOYSA-N
MW298.82 g/mol
LogP4.49
Rot. Bonds5

About 4-[1-[1-(4-chlorophenyl)propan-2-ylamino]ethyl]benzonitrile

4-[1-[1-(4-chlorophenyl)propan-2-ylamino]ethyl]benzonitrile (PubChem CID 43677704) has the molecular formula C18H19ClN2 and a molecular weight of 298.82 g/mol. Its IUPAC name is 4-[1-[1-(4-chlorophenyl)propan-2-ylamino]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-[1-(4-chlorophenyl)propan-2-ylamino]ethyl]benzonitrile
PubChem CID43677704
Molecular FormulaC18H19ClN2
Molecular Weight298.82 g/mol
Exact Mass298.12
IUPAC Name4-[1-[1-(4-chlorophenyl)propan-2-ylamino]ethyl]benzonitrile
SMILESCC(Cc1ccc(Cl)cc1)NC(C)c1ccc(C#N)cc1
InChIInChI=1S/C18H19ClN2/c1-13(11-15-5-9-18(19)10-6-15)21-14(2)17-7-3-16(12-20)4-8-17/h3-10,13-14,21H,11H2,1-2H3
InChIKeyOYPYQDHHNBXHPC-UHFFFAOYSA-N
XLogP4.49
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.82
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]ethyl]benzonitrile
CID 81353264
4-[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]propyl]phenol
CID 115494470
4-[1-(1-thiophen-3-ylpropan-2-ylamino)ethyl]benzonitrile
CID 61473442
4-[1-(propan-2-ylamino)ethyl]benzonitrile
CID 43190054
4-[1-(4-chlorophenyl)ethyl]benzonitrile
CID 77428758
4-[1-(1,3-dihydroxypropan-2-ylamino)ethyl]benzonitrile
CID 65310365
1-[1-(4-chlorophenyl)ethyl]-3-[(4-cyanophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111319831
4-[1-(1-ethylsulfonylpropan-2-ylamino)ethyl]benzonitrile
CID 115900826
N-[(1R)-1-(4-chlorophenyl)ethyl]-5-methylhexan-2-amine
CID 81357194
4-chloro-N-[1-(4-cyanophenyl)ethyl]benzamide
CID 47161757
N-[1-(4-chlorophenyl)ethyl]-4-cyanobenzamide
CID 4823964
N-[(1S)-1-(4-chlorophenyl)ethyl]butan-2-amine
CID 81352734

Frequently Asked Questions

What is the IUPAC name of 4-[1-[1-(4-chlorophenyl)propan-2-ylamino]ethyl]benzonitrile?
The IUPAC name of 4-[1-[1-(4-chlorophenyl)propan-2-ylamino]ethyl]benzonitrile (CID 43677704) is 4-[1-[1-(4-chlorophenyl)propan-2-ylamino]ethyl]benzonitrile.
What is the SMILES notation for 4-[1-[1-(4-chlorophenyl)propan-2-ylamino]ethyl]benzonitrile?
The canonical SMILES for 4-[1-[1-(4-chlorophenyl)propan-2-ylamino]ethyl]benzonitrile is CC(Cc1ccc(Cl)cc1)NC(C)c1ccc(C#N)cc1.
What is the InChIKey of 4-[1-[1-(4-chlorophenyl)propan-2-ylamino]ethyl]benzonitrile?
The InChIKey is OYPYQDHHNBXHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2/c1-13(11-15-5-9-18(19)10-6-15)21-14(2)17-7-3-16(12-20)4-8-17/h3-10,13-14,21H,11H2,1-2H3.
What are the key properties of 4-[1-[1-(4-chlorophenyl)propan-2-ylamino]ethyl]benzonitrile?
4-[1-[1-(4-chlorophenyl)propan-2-ylamino]ethyl]benzonitrile has a molecular weight of 298.82 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[1-(4-chlorophenyl)propan-2-ylamino]ethyl]benzonitrile is sourced from PubChem (CID 43677704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).