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

C17H17BrN2 — CID 81359050

IUPAC4-[1-[[(1S)-1-(4-bromophenyl)ethyl]amino]ethyl]benzonitrile
SMILESCC(N[C@@H](C)c1ccc(Br)cc1)c1ccc(C#N)cc1
InChIInChI=1S/C17H17BrN2/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
InChIKeyIHAKAHZBQUXSDR-ABLWVSNPSA-N
MW329.24 g/mol
LogP4.73
Rot. Bonds4

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

4-[1-[[(1S)-1-(4-bromophenyl)ethyl]amino]ethyl]benzonitrile (PubChem CID 81359050) has the molecular formula C17H17BrN2 and a molecular weight of 329.24 g/mol. Its IUPAC name is 4-[1-[[(1S)-1-(4-bromophenyl)ethyl]amino]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-[[(1S)-1-(4-bromophenyl)ethyl]amino]ethyl]benzonitrile
PubChem CID81359050
Molecular FormulaC17H17BrN2
Molecular Weight329.24 g/mol
Exact Mass328.06
IUPAC Name4-[1-[[(1S)-1-(4-bromophenyl)ethyl]amino]ethyl]benzonitrile
SMILESCC(N[C@@H](C)c1ccc(Br)cc1)c1ccc(C#N)cc1
InChIInChI=1S/C17H17BrN2/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
InChIKeyIHAKAHZBQUXSDR-ABLWVSNPSA-N
XLogP4.73
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[1-[1-(2,4-dibromophenyl)ethylamino]ethyl]benzonitrile
CID 60781809
(1S)-1-(4-bromophenyl)-N-[1-(4-bromophenyl)ethyl]ethanamine
CID 81353910
4-[1-(propan-2-ylamino)ethyl]benzonitrile
CID 43190054
4-[1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]ethyl]benzonitrile
CID 81353264
N-[1-(4-bromophenyl)ethyl]-1-(4-propan-2-ylphenyl)ethanamine
CID 43712840
4-(1-aminoethyl)benzonitrile
CID 11544790
4-[1-(1,3-dihydroxypropan-2-ylamino)ethyl]benzonitrile
CID 65310365
4-[1-[1-(5-methylfuran-2-yl)ethylamino]ethyl]benzonitrile
CID 43684987
4-[1-[[(1R)-1-(2-methylphenyl)ethyl]amino]ethyl]benzonitrile
CID 81373534
N-[(1R)-1-(4-bromophenyl)ethyl]-1-(4-fluorophenyl)ethanamine
CID 81354443
N-[(1S)-1-(4-bromophenyl)ethyl]-1-(4-chlorophenyl)ethanamine
CID 81359219
4-[1-[[(1S)-1-(3-fluorophenyl)ethyl]amino]ethyl]benzonitrile
CID 81365102

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[(1S)-1-(4-bromophenyl)ethyl]amino]ethyl]benzonitrile?
The IUPAC name of 4-[1-[[(1S)-1-(4-bromophenyl)ethyl]amino]ethyl]benzonitrile (CID 81359050) is 4-[1-[[(1S)-1-(4-bromophenyl)ethyl]amino]ethyl]benzonitrile.
What is the SMILES notation for 4-[1-[[(1S)-1-(4-bromophenyl)ethyl]amino]ethyl]benzonitrile?
The canonical SMILES for 4-[1-[[(1S)-1-(4-bromophenyl)ethyl]amino]ethyl]benzonitrile is CC(N[C@@H](C)c1ccc(Br)cc1)c1ccc(C#N)cc1.
What is the InChIKey of 4-[1-[[(1S)-1-(4-bromophenyl)ethyl]amino]ethyl]benzonitrile?
The InChIKey is IHAKAHZBQUXSDR-ABLWVSNPSA-N. The full InChI is InChI=1S/C17H17BrN2/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-bromophenyl)ethyl]amino]ethyl]benzonitrile?
4-[1-[[(1S)-1-(4-bromophenyl)ethyl]amino]ethyl]benzonitrile has a molecular weight of 329.24 g/mol, XLogP of 4.73, 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-bromophenyl)ethyl]amino]ethyl]benzonitrile is sourced from PubChem (CID 81359050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).