4-[3-(2-aminoethoxy)anilino]-2-bromobenzonitrile

C15H14BrN3O — CID 107280658

IUPAC4-[3-(2-aminoethoxy)anilino]-2-bromobenzonitrile
SMILESN#Cc1ccc(Nc2cccc(OCCN)c2)cc1Br
InChIInChI=1S/C15H14BrN3O/c16-15-9-13(5-4-11(15)10-18)19-12-2-1-3-14(8-12)20-7-6-17/h1-5,8-9,19H,6-7,17H2
InChIKeyQMDNOKNNHSXTEI-UHFFFAOYSA-N
MW332.20 g/mol
LogP3.40
Rot. Bonds5

About 4-[3-(2-aminoethoxy)anilino]-2-bromobenzonitrile

4-[3-(2-aminoethoxy)anilino]-2-bromobenzonitrile (PubChem CID 107280658) has the molecular formula C15H14BrN3O and a molecular weight of 332.20 g/mol. Its IUPAC name is 4-[3-(2-aminoethoxy)anilino]-2-bromobenzonitrile.

Molecular Properties

Compound Name4-[3-(2-aminoethoxy)anilino]-2-bromobenzonitrile
PubChem CID107280658
Molecular FormulaC15H14BrN3O
Molecular Weight332.20 g/mol
Exact Mass331.03
IUPAC Name4-[3-(2-aminoethoxy)anilino]-2-bromobenzonitrile
SMILESN#Cc1ccc(Nc2cccc(OCCN)c2)cc1Br
InChIInChI=1S/C15H14BrN3O/c16-15-9-13(5-4-11(15)10-18)19-12-2-1-3-14(8-12)20-7-6-17/h1-5,8-9,19H,6-7,17H2
InChIKeyQMDNOKNNHSXTEI-UHFFFAOYSA-N
XLogP3.40
TPSA71.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.20
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-4-(3-ethoxyanilino)benzonitrile
CID 107276122
2-[3-(2-aminoethoxy)anilino]-4-methoxybenzonitrile
CID 81298754
2-bromo-4-(3,5-dimethoxyanilino)benzonitrile
CID 107275779
2-bromo-4-(2,6-difluoroanilino)benzonitrile
CID 107275893
N-[3-(2-aminoethoxy)phenyl]-3-bromo-5-methylpyridin-2-amine
CID 105367304
N-[3-(2-aminoethoxy)phenyl]-5-bromo-4-methoxypyrimidin-2-amine
CID 106998107
N-[3-(2-aminoethoxy)phenyl]-3-bromo-5-nitropyridin-4-amine
CID 103519572
2-bromo-4-(4-ethylanilino)benzonitrile
CID 107275838
N-[3-(2-aminoethoxy)phenyl]-4,6-dimethylpyrimidin-2-amine
CID 63121057
4-[3-(2-aminoethoxy)anilino]-2-chlorobenzamide
CID 63120956
2-bromo-4-(2-bromoanilino)benzonitrile
CID 107275827
2-bromo-4-propoxybenzonitrile
CID 104573953

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-aminoethoxy)anilino]-2-bromobenzonitrile?
The IUPAC name of 4-[3-(2-aminoethoxy)anilino]-2-bromobenzonitrile (CID 107280658) is 4-[3-(2-aminoethoxy)anilino]-2-bromobenzonitrile.
What is the SMILES notation for 4-[3-(2-aminoethoxy)anilino]-2-bromobenzonitrile?
The canonical SMILES for 4-[3-(2-aminoethoxy)anilino]-2-bromobenzonitrile is N#Cc1ccc(Nc2cccc(OCCN)c2)cc1Br.
What is the InChIKey of 4-[3-(2-aminoethoxy)anilino]-2-bromobenzonitrile?
The InChIKey is QMDNOKNNHSXTEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3O/c16-15-9-13(5-4-11(15)10-18)19-12-2-1-3-14(8-12)20-7-6-17/h1-5,8-9,19H,6-7,17H2.
What are the key properties of 4-[3-(2-aminoethoxy)anilino]-2-bromobenzonitrile?
4-[3-(2-aminoethoxy)anilino]-2-bromobenzonitrile has a molecular weight of 332.20 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-aminoethoxy)anilino]-2-bromobenzonitrile is sourced from PubChem (CID 107280658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).