4-[1-(2-bromoanilino)ethyl]benzonitrile

C15H13BrN2 — CID 43194470

IUPAC4-[1-(2-bromoanilino)ethyl]benzonitrile
SMILESCC(Nc1ccccc1Br)c1ccc(C#N)cc1
InChIInChI=1S/C15H13BrN2/c1-11(13-8-6-12(10-17)7-9-13)18-15-5-3-2-4-14(15)16/h2-9,11,18H,1H3
InChIKeyHGFBNODZTRZIIC-UHFFFAOYSA-N
MW301.19 g/mol
LogP4.49
Rot. Bonds3

About 4-[1-(2-bromoanilino)ethyl]benzonitrile

4-[1-(2-bromoanilino)ethyl]benzonitrile (PubChem CID 43194470) has the molecular formula C15H13BrN2 and a molecular weight of 301.19 g/mol. Its IUPAC name is 4-[1-(2-bromoanilino)ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-(2-bromoanilino)ethyl]benzonitrile
PubChem CID43194470
Molecular FormulaC15H13BrN2
Molecular Weight301.19 g/mol
Exact Mass300.03
IUPAC Name4-[1-(2-bromoanilino)ethyl]benzonitrile
SMILESCC(Nc1ccccc1Br)c1ccc(C#N)cc1
InChIInChI=1S/C15H13BrN2/c1-11(13-8-6-12(10-17)7-9-13)18-15-5-3-2-4-14(15)16/h2-9,11,18H,1H3
InChIKeyHGFBNODZTRZIIC-UHFFFAOYSA-N
XLogP4.49
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.19
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-N-[(1S)-1-phenylethyl]aniline;hydrochloride
CID 172882995
4-[1-(4-cyanoanilino)ethyl]benzonitrile
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4-[1-(2,6-dibromo-4-methylanilino)ethyl]benzonitrile
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3-bromo-4-[1-(4-nitrophenyl)ethylamino]benzonitrile
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4-[1-[[(1S)-1-(4-bromophenyl)ethyl]amino]ethyl]benzonitrile
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4-[1-(4-bromo-3-chloroanilino)ethyl]benzonitrile
CID 107618720
2-bromo-N-[1-(2-bromophenyl)ethyl]aniline
CID 43103209
4-[1-(4-cyanophenyl)ethylamino]quinoline-2-carbonitrile
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4-[1-(naphthalen-2-ylamino)ethyl]benzonitrile
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4-[1-(4-bromo-3-methoxyanilino)ethyl]benzonitrile
CID 82858531
3-[(2-bromoanilino)-cyanomethyl]benzonitrile
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4-[1-(4-chloro-2-methylanilino)ethyl]benzonitrile
CID 43111374

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-bromoanilino)ethyl]benzonitrile?
The IUPAC name of 4-[1-(2-bromoanilino)ethyl]benzonitrile (CID 43194470) is 4-[1-(2-bromoanilino)ethyl]benzonitrile.
What is the SMILES notation for 4-[1-(2-bromoanilino)ethyl]benzonitrile?
The canonical SMILES for 4-[1-(2-bromoanilino)ethyl]benzonitrile is CC(Nc1ccccc1Br)c1ccc(C#N)cc1.
What is the InChIKey of 4-[1-(2-bromoanilino)ethyl]benzonitrile?
The InChIKey is HGFBNODZTRZIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2/c1-11(13-8-6-12(10-17)7-9-13)18-15-5-3-2-4-14(15)16/h2-9,11,18H,1H3.
What are the key properties of 4-[1-(2-bromoanilino)ethyl]benzonitrile?
4-[1-(2-bromoanilino)ethyl]benzonitrile has a molecular weight of 301.19 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-bromoanilino)ethyl]benzonitrile is sourced from PubChem (CID 43194470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).