2-bromo-6-[2-methoxyethyl(pentan-3-yl)amino]benzonitrile

C15H21BrN2O — CID 114880843

IUPAC2-bromo-6-[2-methoxyethyl(pentan-3-yl)amino]benzonitrile
SMILESCCC(CC)N(CCOC)c1cccc(Br)c1C#N
InChIInChI=1S/C15H21BrN2O/c1-4-12(5-2)18(9-10-19-3)15-8-6-7-14(16)13(15)11-17/h6-8,12H,4-5,9-10H2,1-3H3
InChIKeyJQKCPGDMITYXMS-UHFFFAOYSA-N
MW325.25 g/mol
LogP3.96
Rot. Bonds7

About 2-bromo-6-[2-methoxyethyl(pentan-3-yl)amino]benzonitrile

2-bromo-6-[2-methoxyethyl(pentan-3-yl)amino]benzonitrile (PubChem CID 114880843) has the molecular formula C15H21BrN2O and a molecular weight of 325.25 g/mol. Its IUPAC name is 2-bromo-6-[2-methoxyethyl(pentan-3-yl)amino]benzonitrile.

Molecular Properties

Compound Name2-bromo-6-[2-methoxyethyl(pentan-3-yl)amino]benzonitrile
PubChem CID114880843
Molecular FormulaC15H21BrN2O
Molecular Weight325.25 g/mol
Exact Mass324.08
IUPAC Name2-bromo-6-[2-methoxyethyl(pentan-3-yl)amino]benzonitrile
SMILESCCC(CC)N(CCOC)c1cccc(Br)c1C#N
InChIInChI=1S/C15H21BrN2O/c1-4-12(5-2)18(9-10-19-3)15-8-6-7-14(16)13(15)11-17/h6-8,12H,4-5,9-10H2,1-3H3
InChIKeyJQKCPGDMITYXMS-UHFFFAOYSA-N
XLogP3.96
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-6-[cyclopropyl(2-methoxyethyl)amino]benzonitrile
CID 114880735
2-bromo-6-[methyl(1-methylsulfanylbutan-2-yl)amino]benzonitrile
CID 114881311
1-N-(2-methoxyethyl)-3-methyl-1-N-pentan-3-ylbenzene-1,2-diamine
CID 114041232
2-bromo-4-[2-methoxyethyl(pentan-3-yl)amino]benzonitrile
CID 107276165
2-bromo-6-(diethylamino)benzonitrile
CID 75360863
2-(3-bromo-N-butan-2-yl-2-cyanoanilino)acetic acid
CID 114880071
2-(chloromethyl)-N-(2-methoxyethyl)-N-pentan-3-ylaniline
CID 55004666
2-bromo-6-[ethyl(methyl)amino]benzonitrile
CID 114880583
3-bromo-4-[butan-2-yl(2-methoxyethyl)amino]benzonitrile
CID 82796865
4-bromo-2-N-(2-methoxyethyl)-2-N-pentan-3-ylbenzene-1,2-diamine
CID 65342498
2-(2-aminopropyl)-N-(2-methoxyethyl)-N-pentan-3-ylaniline
CID 63816723
2-bromo-6-[ethyl(2-methylbutyl)amino]benzonitrile
CID 114881182

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[2-methoxyethyl(pentan-3-yl)amino]benzonitrile?
The IUPAC name of 2-bromo-6-[2-methoxyethyl(pentan-3-yl)amino]benzonitrile (CID 114880843) is 2-bromo-6-[2-methoxyethyl(pentan-3-yl)amino]benzonitrile.
What is the SMILES notation for 2-bromo-6-[2-methoxyethyl(pentan-3-yl)amino]benzonitrile?
The canonical SMILES for 2-bromo-6-[2-methoxyethyl(pentan-3-yl)amino]benzonitrile is CCC(CC)N(CCOC)c1cccc(Br)c1C#N.
What is the InChIKey of 2-bromo-6-[2-methoxyethyl(pentan-3-yl)amino]benzonitrile?
The InChIKey is JQKCPGDMITYXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O/c1-4-12(5-2)18(9-10-19-3)15-8-6-7-14(16)13(15)11-17/h6-8,12H,4-5,9-10H2,1-3H3.
What are the key properties of 2-bromo-6-[2-methoxyethyl(pentan-3-yl)amino]benzonitrile?
2-bromo-6-[2-methoxyethyl(pentan-3-yl)amino]benzonitrile has a molecular weight of 325.25 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[2-methoxyethyl(pentan-3-yl)amino]benzonitrile is sourced from PubChem (CID 114880843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).