5-bromo-2-[1-(4-propylphenyl)ethylamino]benzonitrile

C18H19BrN2 — CID 82693493

IUPAC5-bromo-2-[1-(4-propylphenyl)ethylamino]benzonitrile
SMILESCCCc1ccc(C(C)Nc2ccc(Br)cc2C#N)cc1
InChIInChI=1S/C18H19BrN2/c1-3-4-14-5-7-15(8-6-14)13(2)21-18-10-9-17(19)11-16(18)12-20/h5-11,13,21H,3-4H2,1-2H3
InChIKeyZJHXGWFCWKMDKD-UHFFFAOYSA-N
MW343.27 g/mol
LogP5.45
Rot. Bonds5

About 5-bromo-2-[1-(4-propylphenyl)ethylamino]benzonitrile

5-bromo-2-[1-(4-propylphenyl)ethylamino]benzonitrile (PubChem CID 82693493) has the molecular formula C18H19BrN2 and a molecular weight of 343.27 g/mol. Its IUPAC name is 5-bromo-2-[1-(4-propylphenyl)ethylamino]benzonitrile.

Molecular Properties

Compound Name5-bromo-2-[1-(4-propylphenyl)ethylamino]benzonitrile
PubChem CID82693493
Molecular FormulaC18H19BrN2
Molecular Weight343.27 g/mol
Exact Mass342.07
IUPAC Name5-bromo-2-[1-(4-propylphenyl)ethylamino]benzonitrile
SMILESCCCc1ccc(C(C)Nc2ccc(Br)cc2C#N)cc1
InChIInChI=1S/C18H19BrN2/c1-3-4-14-5-7-15(8-6-14)13(2)21-18-10-9-17(19)11-16(18)12-20/h5-11,13,21H,3-4H2,1-2H3
InChIKeyZJHXGWFCWKMDKD-UHFFFAOYSA-N
XLogP5.45
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.27
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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4-bromo-2-[1-(4-bromophenyl)ethylamino]benzonitrile
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5-bromo-2-[1-(furan-3-yl)ethylamino]benzonitrile
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5-bromo-2-(4-phenylbutan-2-ylamino)benzonitrile
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5-bromo-2-(1-phenylbutylamino)benzonitrile
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5-bromo-2-[1-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[1-(4-propylphenyl)ethylamino]benzonitrile?
The IUPAC name of 5-bromo-2-[1-(4-propylphenyl)ethylamino]benzonitrile (CID 82693493) is 5-bromo-2-[1-(4-propylphenyl)ethylamino]benzonitrile.
What is the SMILES notation for 5-bromo-2-[1-(4-propylphenyl)ethylamino]benzonitrile?
The canonical SMILES for 5-bromo-2-[1-(4-propylphenyl)ethylamino]benzonitrile is CCCc1ccc(C(C)Nc2ccc(Br)cc2C#N)cc1.
What is the InChIKey of 5-bromo-2-[1-(4-propylphenyl)ethylamino]benzonitrile?
The InChIKey is ZJHXGWFCWKMDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2/c1-3-4-14-5-7-15(8-6-14)13(2)21-18-10-9-17(19)11-16(18)12-20/h5-11,13,21H,3-4H2,1-2H3.
What are the key properties of 5-bromo-2-[1-(4-propylphenyl)ethylamino]benzonitrile?
5-bromo-2-[1-(4-propylphenyl)ethylamino]benzonitrile has a molecular weight of 343.27 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[1-(4-propylphenyl)ethylamino]benzonitrile is sourced from PubChem (CID 82693493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).