3-bromo-5-[2-methoxyethyl(pyrrolidin-2-ylmethyl)amino]benzonitrile

C15H20BrN3O — CID 106620864

IUPAC3-bromo-5-[2-methoxyethyl(pyrrolidin-2-ylmethyl)amino]benzonitrile
SMILESCOCCN(CC1CCCN1)c1cc(Br)cc(C#N)c1
InChIInChI=1S/C15H20BrN3O/c1-20-6-5-19(11-14-3-2-4-18-14)15-8-12(10-17)7-13(16)9-15/h7-9,14,18H,2-6,11H2,1H3
InChIKeyVQHZSUGLCUVTNI-UHFFFAOYSA-N
MW338.25 g/mol
LogP2.53
Rot. Bonds6

About 3-bromo-5-[2-methoxyethyl(pyrrolidin-2-ylmethyl)amino]benzonitrile

3-bromo-5-[2-methoxyethyl(pyrrolidin-2-ylmethyl)amino]benzonitrile (PubChem CID 106620864) has the molecular formula C15H20BrN3O and a molecular weight of 338.25 g/mol. Its IUPAC name is 3-bromo-5-[2-methoxyethyl(pyrrolidin-2-ylmethyl)amino]benzonitrile.

Molecular Properties

Compound Name3-bromo-5-[2-methoxyethyl(pyrrolidin-2-ylmethyl)amino]benzonitrile
PubChem CID106620864
Molecular FormulaC15H20BrN3O
Molecular Weight338.25 g/mol
Exact Mass337.08
IUPAC Name3-bromo-5-[2-methoxyethyl(pyrrolidin-2-ylmethyl)amino]benzonitrile
SMILESCOCCN(CC1CCCN1)c1cc(Br)cc(C#N)c1
InChIInChI=1S/C15H20BrN3O/c1-20-6-5-19(11-14-3-2-4-18-14)15-8-12(10-17)7-13(16)9-15/h7-9,14,18H,2-6,11H2,1H3
InChIKeyVQHZSUGLCUVTNI-UHFFFAOYSA-N
XLogP2.53
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[2-methoxyethyl(pyrrolidin-2-ylmethyl)amino]pyridine-2-carbonitrile
CID 106621125
2-bromo-4-[2-methoxyethyl(pyrrolidin-2-ylmethyl)amino]benzamide
CID 107280969
3-[cyclopropylmethyl(pyrrolidin-2-ylmethyl)amino]-5-fluorobenzonitrile
CID 106620098
3-[bis(cyclopropylmethyl)amino]-5-bromobenzonitrile
CID 102816537
N-(azepan-2-ylmethyl)-2-methoxy-N-(2-methoxyethyl)ethanamine
CID 64569967
3,5-difluoro-4-[propyl(pyrrolidin-2-ylmethyl)amino]benzonitrile
CID 106619820
1-N-(2-methoxyethyl)-4-nitro-1-N-(pyrrolidin-2-ylmethyl)benzene-1,3-diamine
CID 106750035
3,5-dichloro-N-(2-methoxyethyl)-N-(pyrrolidin-2-ylmethyl)pyridin-2-amine
CID 106620995
1-(4-bromophenyl)-N-(2-methoxyethyl)-N-(pyrrolidin-2-ylmethyl)ethanamine
CID 106605900
N-(2-methoxyethyl)-N-(pyrrolidin-2-ylmethyl)-1,2,4-thiadiazol-5-amine
CID 106621078
N-(2-methoxyethyl)-2-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)aniline
CID 106620883
N-[(5-bromo-2-methoxyphenyl)methyl]-2-methoxy-N-(pyrrolidin-2-ylmethyl)ethanamine
CID 106605745

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[2-methoxyethyl(pyrrolidin-2-ylmethyl)amino]benzonitrile?
The IUPAC name of 3-bromo-5-[2-methoxyethyl(pyrrolidin-2-ylmethyl)amino]benzonitrile (CID 106620864) is 3-bromo-5-[2-methoxyethyl(pyrrolidin-2-ylmethyl)amino]benzonitrile.
What is the SMILES notation for 3-bromo-5-[2-methoxyethyl(pyrrolidin-2-ylmethyl)amino]benzonitrile?
The canonical SMILES for 3-bromo-5-[2-methoxyethyl(pyrrolidin-2-ylmethyl)amino]benzonitrile is COCCN(CC1CCCN1)c1cc(Br)cc(C#N)c1.
What is the InChIKey of 3-bromo-5-[2-methoxyethyl(pyrrolidin-2-ylmethyl)amino]benzonitrile?
The InChIKey is VQHZSUGLCUVTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O/c1-20-6-5-19(11-14-3-2-4-18-14)15-8-12(10-17)7-13(16)9-15/h7-9,14,18H,2-6,11H2,1H3.
What are the key properties of 3-bromo-5-[2-methoxyethyl(pyrrolidin-2-ylmethyl)amino]benzonitrile?
3-bromo-5-[2-methoxyethyl(pyrrolidin-2-ylmethyl)amino]benzonitrile has a molecular weight of 338.25 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[2-methoxyethyl(pyrrolidin-2-ylmethyl)amino]benzonitrile is sourced from PubChem (CID 106620864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).