4-bromo-2-[(1-cyclopropylpyrrolidin-3-yl)methylamino]benzonitrile

C15H18BrN3 — CID 114905244

IUPAC4-bromo-2-[(1-cyclopropylpyrrolidin-3-yl)methylamino]benzonitrile
SMILESN#Cc1ccc(Br)cc1NCC1CCN(C2CC2)C1
InChIInChI=1S/C15H18BrN3/c16-13-2-1-12(8-17)15(7-13)18-9-11-5-6-19(10-11)14-3-4-14/h1-2,7,11,14,18H,3-6,9-10H2
InChIKeyRQCMUWNJQYISPP-UHFFFAOYSA-N
MW320.23 g/mol
LogP3.22
Rot. Bonds4

About 4-bromo-2-[(1-cyclopropylpyrrolidin-3-yl)methylamino]benzonitrile

4-bromo-2-[(1-cyclopropylpyrrolidin-3-yl)methylamino]benzonitrile (PubChem CID 114905244) has the molecular formula C15H18BrN3 and a molecular weight of 320.23 g/mol. Its IUPAC name is 4-bromo-2-[(1-cyclopropylpyrrolidin-3-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name4-bromo-2-[(1-cyclopropylpyrrolidin-3-yl)methylamino]benzonitrile
PubChem CID114905244
Molecular FormulaC15H18BrN3
Molecular Weight320.23 g/mol
Exact Mass319.07
IUPAC Name4-bromo-2-[(1-cyclopropylpyrrolidin-3-yl)methylamino]benzonitrile
SMILESN#Cc1ccc(Br)cc1NCC1CCN(C2CC2)C1
InChIInChI=1S/C15H18BrN3/c16-13-2-1-12(8-17)15(7-13)18-9-11-5-6-19(10-11)14-3-4-14/h1-2,7,11,14,18H,3-6,9-10H2
InChIKeyRQCMUWNJQYISPP-UHFFFAOYSA-N
XLogP3.22
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.23
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-2-[(1-methylpiperidin-4-yl)methylamino]benzonitrile
CID 114901692
2-[(1-acetylpiperidin-3-yl)methylamino]-4-bromobenzonitrile
CID 138006447
4-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-3-methylbenzonitrile
CID 54934509
3-[(1-cyclopropylpyrrolidin-3-yl)methylamino]pyridazine-4-carbonitrile
CID 80515476
2-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-3-methylbenzonitrile
CID 107111087
2-[[(1-cyclopropylpyrrolidin-3-yl)methylamino]methyl]-4-fluorobenzonitrile
CID 107903968
5-bromo-2-(4-cyclopropylpiperazin-1-yl)benzonitrile
CID 113238334
4-chloro-2-[(1-methylpiperidin-3-yl)methylamino]benzonitrile
CID 62655811
4-bromo-2-(2,2-dimethylbutylamino)benzonitrile
CID 103461745
4-chloro-2-[(1-ethylpiperidin-4-yl)methylamino]benzonitrile
CID 63082092
2-cyano-N-[[(3R)-1-cyclopentylpyrrolidin-3-yl]methyl]benzamide
CID 125155884
4-acetyl-2-[(1-methylsulfonylpiperidin-4-yl)methylamino]benzonitrile
CID 133466576

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(1-cyclopropylpyrrolidin-3-yl)methylamino]benzonitrile?
The IUPAC name of 4-bromo-2-[(1-cyclopropylpyrrolidin-3-yl)methylamino]benzonitrile (CID 114905244) is 4-bromo-2-[(1-cyclopropylpyrrolidin-3-yl)methylamino]benzonitrile.
What is the SMILES notation for 4-bromo-2-[(1-cyclopropylpyrrolidin-3-yl)methylamino]benzonitrile?
The canonical SMILES for 4-bromo-2-[(1-cyclopropylpyrrolidin-3-yl)methylamino]benzonitrile is N#Cc1ccc(Br)cc1NCC1CCN(C2CC2)C1.
What is the InChIKey of 4-bromo-2-[(1-cyclopropylpyrrolidin-3-yl)methylamino]benzonitrile?
The InChIKey is RQCMUWNJQYISPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3/c16-13-2-1-12(8-17)15(7-13)18-9-11-5-6-19(10-11)14-3-4-14/h1-2,7,11,14,18H,3-6,9-10H2.
What are the key properties of 4-bromo-2-[(1-cyclopropylpyrrolidin-3-yl)methylamino]benzonitrile?
4-bromo-2-[(1-cyclopropylpyrrolidin-3-yl)methylamino]benzonitrile has a molecular weight of 320.23 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(1-cyclopropylpyrrolidin-3-yl)methylamino]benzonitrile is sourced from PubChem (CID 114905244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).