4-[2-[1-(3-bromo-4-methoxyphenyl)ethylamino]ethoxy]benzonitrile

C18H19BrN2O2 — CID 112802036

IUPAC4-[2-[1-(3-bromo-4-methoxyphenyl)ethylamino]ethoxy]benzonitrile
SMILESCOc1ccc(C(C)NCCOc2ccc(C#N)cc2)cc1Br
InChIInChI=1S/C18H19BrN2O2/c1-13(15-5-8-18(22-2)17(19)11-15)21-9-10-23-16-6-3-14(12-20)4-7-16/h3-8,11,13,21H,9-10H2,1-2H3
InChIKeyYDFIWZNVZJIHES-UHFFFAOYSA-N
MW375.27 g/mol
LogP4.06
Rot. Bonds7

About 4-[2-[1-(3-bromo-4-methoxyphenyl)ethylamino]ethoxy]benzonitrile

4-[2-[1-(3-bromo-4-methoxyphenyl)ethylamino]ethoxy]benzonitrile (PubChem CID 112802036) has the molecular formula C18H19BrN2O2 and a molecular weight of 375.27 g/mol. Its IUPAC name is 4-[2-[1-(3-bromo-4-methoxyphenyl)ethylamino]ethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-[1-(3-bromo-4-methoxyphenyl)ethylamino]ethoxy]benzonitrile
PubChem CID112802036
Molecular FormulaC18H19BrN2O2
Molecular Weight375.27 g/mol
Exact Mass374.06
IUPAC Name4-[2-[1-(3-bromo-4-methoxyphenyl)ethylamino]ethoxy]benzonitrile
SMILESCOc1ccc(C(C)NCCOc2ccc(C#N)cc2)cc1Br
InChIInChI=1S/C18H19BrN2O2/c1-13(15-5-8-18(22-2)17(19)11-15)21-9-10-23-16-6-3-14(12-20)4-7-16/h3-8,11,13,21H,9-10H2,1-2H3
InChIKeyYDFIWZNVZJIHES-UHFFFAOYSA-N
XLogP4.06
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.27
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-(3-bromo-4-methoxyphenyl)-N-ethylethanamine
CID 164536532
1-(3-bromo-4-methoxyphenyl)-N-[2-(2-methylprop-2-enoxy)ethyl]ethanamine
CID 115894034
1-(3-bromo-4-methoxyphenyl)-N-[2-[2-(dimethylamino)ethoxy]ethyl]ethanamine
CID 107094299
1-(3-bromo-4-methoxyphenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine
CID 63826770
4-[1-(3-bromo-4-methoxyphenyl)ethylamino]butan-2-ol
CID 64912156
2-[2-[1-(3-bromo-4-methoxyphenyl)ethylamino]ethoxy]acetamide
CID 106236290
1-(3-bromo-4-methoxyphenyl)-N-(2-pyrazol-1-ylethyl)ethanamine
CID 61459542
4-[2-[1-(3-bromo-4-methoxyphenyl)ethylamino]ethyl]phenol
CID 61237653
1-(3-bromo-4-methoxyphenyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]ethanamine
CID 63280036
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-(2-methoxyethoxy)benzenesulfonamide
CID 55598938
(1S)-N-[2-(4-methoxyphenoxy)ethyl]-1-(3-methoxyphenyl)ethanamine
CID 95972955
5-[1-(3-bromo-4-methoxyphenyl)ethylamino]pentanamide
CID 103529781

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(3-bromo-4-methoxyphenyl)ethylamino]ethoxy]benzonitrile?
The IUPAC name of 4-[2-[1-(3-bromo-4-methoxyphenyl)ethylamino]ethoxy]benzonitrile (CID 112802036) is 4-[2-[1-(3-bromo-4-methoxyphenyl)ethylamino]ethoxy]benzonitrile.
What is the SMILES notation for 4-[2-[1-(3-bromo-4-methoxyphenyl)ethylamino]ethoxy]benzonitrile?
The canonical SMILES for 4-[2-[1-(3-bromo-4-methoxyphenyl)ethylamino]ethoxy]benzonitrile is COc1ccc(C(C)NCCOc2ccc(C#N)cc2)cc1Br.
What is the InChIKey of 4-[2-[1-(3-bromo-4-methoxyphenyl)ethylamino]ethoxy]benzonitrile?
The InChIKey is YDFIWZNVZJIHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O2/c1-13(15-5-8-18(22-2)17(19)11-15)21-9-10-23-16-6-3-14(12-20)4-7-16/h3-8,11,13,21H,9-10H2,1-2H3.
What are the key properties of 4-[2-[1-(3-bromo-4-methoxyphenyl)ethylamino]ethoxy]benzonitrile?
4-[2-[1-(3-bromo-4-methoxyphenyl)ethylamino]ethoxy]benzonitrile has a molecular weight of 375.27 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(3-bromo-4-methoxyphenyl)ethylamino]ethoxy]benzonitrile is sourced from PubChem (CID 112802036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).