3-[1-[[(1R)-1-(3-bromophenyl)ethyl]amino]ethyl]benzonitrile

C17H17BrN2 — CID 81382624

IUPAC3-[1-[[(1R)-1-(3-bromophenyl)ethyl]amino]ethyl]benzonitrile
SMILESCC(N[C@H](C)c1cccc(Br)c1)c1cccc(C#N)c1
InChIInChI=1S/C17H17BrN2/c1-12(15-6-3-5-14(9-15)11-19)20-13(2)16-7-4-8-17(18)10-16/h3-10,12-13,20H,1-2H3/t12?,13-/m1/s1
InChIKeyDXASOIRFVSUDKD-ZGTCLIOFSA-N
MW329.24 g/mol
LogP4.73
Rot. Bonds4

About 3-[1-[[(1R)-1-(3-bromophenyl)ethyl]amino]ethyl]benzonitrile

3-[1-[[(1R)-1-(3-bromophenyl)ethyl]amino]ethyl]benzonitrile (PubChem CID 81382624) has the molecular formula C17H17BrN2 and a molecular weight of 329.24 g/mol. Its IUPAC name is 3-[1-[[(1R)-1-(3-bromophenyl)ethyl]amino]ethyl]benzonitrile.

Molecular Properties

Compound Name3-[1-[[(1R)-1-(3-bromophenyl)ethyl]amino]ethyl]benzonitrile
PubChem CID81382624
Molecular FormulaC17H17BrN2
Molecular Weight329.24 g/mol
Exact Mass328.06
IUPAC Name3-[1-[[(1R)-1-(3-bromophenyl)ethyl]amino]ethyl]benzonitrile
SMILESCC(N[C@H](C)c1cccc(Br)c1)c1cccc(C#N)c1
InChIInChI=1S/C17H17BrN2/c1-12(15-6-3-5-14(9-15)11-19)20-13(2)16-7-4-8-17(18)10-16/h3-10,12-13,20H,1-2H3/t12?,13-/m1/s1
InChIKeyDXASOIRFVSUDKD-ZGTCLIOFSA-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

3-[1-(1-phenylethylamino)ethyl]benzonitrile
CID 43755971
3-[1-[[(1S)-1-(3-methylphenyl)ethyl]amino]ethyl]benzonitrile
CID 81364071
3-[1-[1-(3-hydroxyphenyl)ethylamino]ethyl]benzonitrile
CID 43791627
3-[1-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]ethyl]benzonitrile
CID 81367263
3-[1-(4-methylpentan-2-ylamino)ethyl]benzonitrile
CID 43775771
3-(1-hydrazinylethyl)benzonitrile
CID 63990931
N-[(1S)-1-(3-bromophenyl)ethyl]-1-(4-propan-2-ylphenyl)ethanamine
CID 81381061
N-[(1R)-1-(3-bromophenyl)ethyl]-1-(4-propan-2-ylphenyl)ethanamine
CID 81382148
3-[1-(3-methylpentan-2-ylamino)ethyl]benzonitrile
CID 54950155
3-[1-(1-pyridin-2-ylethylamino)ethyl]benzonitrile
CID 43767322
3-[1-[1-(3-bromophenyl)ethylamino]ethyl]phenol
CID 43673297
3-[1-(cyanomethylamino)ethyl]benzonitrile
CID 130736059

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[(1R)-1-(3-bromophenyl)ethyl]amino]ethyl]benzonitrile?
The IUPAC name of 3-[1-[[(1R)-1-(3-bromophenyl)ethyl]amino]ethyl]benzonitrile (CID 81382624) is 3-[1-[[(1R)-1-(3-bromophenyl)ethyl]amino]ethyl]benzonitrile.
What is the SMILES notation for 3-[1-[[(1R)-1-(3-bromophenyl)ethyl]amino]ethyl]benzonitrile?
The canonical SMILES for 3-[1-[[(1R)-1-(3-bromophenyl)ethyl]amino]ethyl]benzonitrile is CC(N[C@H](C)c1cccc(Br)c1)c1cccc(C#N)c1.
What is the InChIKey of 3-[1-[[(1R)-1-(3-bromophenyl)ethyl]amino]ethyl]benzonitrile?
The InChIKey is DXASOIRFVSUDKD-ZGTCLIOFSA-N. The full InChI is InChI=1S/C17H17BrN2/c1-12(15-6-3-5-14(9-15)11-19)20-13(2)16-7-4-8-17(18)10-16/h3-10,12-13,20H,1-2H3/t12?,13-/m1/s1.
What are the key properties of 3-[1-[[(1R)-1-(3-bromophenyl)ethyl]amino]ethyl]benzonitrile?
3-[1-[[(1R)-1-(3-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 3-[1-[[(1R)-1-(3-bromophenyl)ethyl]amino]ethyl]benzonitrile is sourced from PubChem (CID 81382624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).