2-bromo-6-[cyclopropyl(2-methoxyethyl)amino]benzonitrile

C13H15BrN2O — CID 114880735

IUPAC2-bromo-6-[cyclopropyl(2-methoxyethyl)amino]benzonitrile
SMILESCOCCN(c1cccc(Br)c1C#N)C1CC1
InChIInChI=1S/C13H15BrN2O/c1-17-8-7-16(10-5-6-10)13-4-2-3-12(14)11(13)9-15/h2-4,10H,5-8H2,1H3
InChIKeyWRBDXZHBUWZPHE-UHFFFAOYSA-N
MW295.18 g/mol
LogP2.94
Rot. Bonds5

About 2-bromo-6-[cyclopropyl(2-methoxyethyl)amino]benzonitrile

2-bromo-6-[cyclopropyl(2-methoxyethyl)amino]benzonitrile (PubChem CID 114880735) has the molecular formula C13H15BrN2O and a molecular weight of 295.18 g/mol. Its IUPAC name is 2-bromo-6-[cyclopropyl(2-methoxyethyl)amino]benzonitrile.

Molecular Properties

Compound Name2-bromo-6-[cyclopropyl(2-methoxyethyl)amino]benzonitrile
PubChem CID114880735
Molecular FormulaC13H15BrN2O
Molecular Weight295.18 g/mol
Exact Mass294.04
IUPAC Name2-bromo-6-[cyclopropyl(2-methoxyethyl)amino]benzonitrile
SMILESCOCCN(c1cccc(Br)c1C#N)C1CC1
InChIInChI=1S/C13H15BrN2O/c1-17-8-7-16(10-5-6-10)13-4-2-3-12(14)11(13)9-15/h2-4,10H,5-8H2,1H3
InChIKeyWRBDXZHBUWZPHE-UHFFFAOYSA-N
XLogP2.94
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-6-[2-methoxyethyl(pentan-3-yl)amino]benzonitrile
CID 114880843
2-bromo-6-[cyclopropyl(2-methoxyethyl)amino]-N'-hydroxybenzenecarboximidamide
CID 114883174
2-N-cyclopropyl-2-N-(2-methoxyethyl)benzene-1,2-diamine
CID 61453395
2-bromo-6-[ethyl(methyl)amino]benzonitrile
CID 114880583
[3-bromo-4-[cyclopropyl(2-methoxyethyl)amino]phenyl]methanol
CID 114062339
4-bromo-2-N-cyclopropyl-2-N-(2-methoxyethyl)benzene-1,2-diamine
CID 65343179
1-[3-bromo-4-[cyclopropyl(2-methoxyethyl)amino]phenyl]ethanol
CID 62909901
2-bromo-6-(diethylamino)benzonitrile
CID 75360863
1-[5-bromo-2-[cyclopropyl(2-methoxyethyl)amino]phenyl]ethanol
CID 82969825
2-(2-aminoethyl)-3-chloro-N-cyclopropyl-N-(2-methoxyethyl)aniline
CID 63786686
3-[cyclopropyl(2-methoxyethyl)amino]-5,6-diethylpyridazine-4-carbonitrile
CID 80510365
3-bromo-4-[cyclopropyl(2-methoxyethyl)amino]benzenecarbothioamide
CID 82804244

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[cyclopropyl(2-methoxyethyl)amino]benzonitrile?
The IUPAC name of 2-bromo-6-[cyclopropyl(2-methoxyethyl)amino]benzonitrile (CID 114880735) is 2-bromo-6-[cyclopropyl(2-methoxyethyl)amino]benzonitrile.
What is the SMILES notation for 2-bromo-6-[cyclopropyl(2-methoxyethyl)amino]benzonitrile?
The canonical SMILES for 2-bromo-6-[cyclopropyl(2-methoxyethyl)amino]benzonitrile is COCCN(c1cccc(Br)c1C#N)C1CC1.
What is the InChIKey of 2-bromo-6-[cyclopropyl(2-methoxyethyl)amino]benzonitrile?
The InChIKey is WRBDXZHBUWZPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O/c1-17-8-7-16(10-5-6-10)13-4-2-3-12(14)11(13)9-15/h2-4,10H,5-8H2,1H3.
What are the key properties of 2-bromo-6-[cyclopropyl(2-methoxyethyl)amino]benzonitrile?
2-bromo-6-[cyclopropyl(2-methoxyethyl)amino]benzonitrile has a molecular weight of 295.18 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[cyclopropyl(2-methoxyethyl)amino]benzonitrile is sourced from PubChem (CID 114880735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).