2-bromo-4-[(3-methylpyrrolidin-3-yl)amino]benzonitrile

C12H14BrN3 — CID 107425284

IUPAC2-bromo-4-[(3-methylpyrrolidin-3-yl)amino]benzonitrile
SMILESCC1(Nc2ccc(C#N)c(Br)c2)CCNC1
InChIInChI=1S/C12H14BrN3/c1-12(4-5-15-8-12)16-10-3-2-9(7-14)11(13)6-10/h2-3,6,15-16H,4-5,8H2,1H3
InChIKeyCRCPNSNZFZMJLB-UHFFFAOYSA-N
MW280.17 g/mol
LogP2.48
Rot. Bonds2

About 2-bromo-4-[(3-methylpyrrolidin-3-yl)amino]benzonitrile

2-bromo-4-[(3-methylpyrrolidin-3-yl)amino]benzonitrile (PubChem CID 107425284) has the molecular formula C12H14BrN3 and a molecular weight of 280.17 g/mol. Its IUPAC name is 2-bromo-4-[(3-methylpyrrolidin-3-yl)amino]benzonitrile.

Molecular Properties

Compound Name2-bromo-4-[(3-methylpyrrolidin-3-yl)amino]benzonitrile
PubChem CID107425284
Molecular FormulaC12H14BrN3
Molecular Weight280.17 g/mol
Exact Mass279.04
IUPAC Name2-bromo-4-[(3-methylpyrrolidin-3-yl)amino]benzonitrile
SMILESCC1(Nc2ccc(C#N)c(Br)c2)CCNC1
InChIInChI=1S/C12H14BrN3/c1-12(4-5-15-8-12)16-10-3-2-9(7-14)11(13)6-10/h2-3,6,15-16H,4-5,8H2,1H3
InChIKeyCRCPNSNZFZMJLB-UHFFFAOYSA-N
XLogP2.48
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.17
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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2-Bromo-6-(methylamino)benzonitrile
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2-[(3-Amino-2,2-difluoropropyl)amino]-6-bromobenzonitrile
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2-bromo-6-[[(2S)-2-(methoxymethyl)pyrrolidin-2-yl]methylamino]benzonitrile
CID 164638803
2-Bromo-3-fluoro-4-(methylamino)benzonitrile
CID 107532991
3-bromo-N-butyl-4-(trifluoromethyl)aniline
CID 143463006
4-[(4-Amino-1,1,1-trifluoropentan-3-yl)amino]-2-bromo-5-fluorobenzonitrile
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1-(5-Bromo-2-fluoro-4-methylphenyl)piperazine
CID 155722083

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(3-methylpyrrolidin-3-yl)amino]benzonitrile?
The IUPAC name of 2-bromo-4-[(3-methylpyrrolidin-3-yl)amino]benzonitrile (CID 107425284) is 2-bromo-4-[(3-methylpyrrolidin-3-yl)amino]benzonitrile.
What is the SMILES notation for 2-bromo-4-[(3-methylpyrrolidin-3-yl)amino]benzonitrile?
The canonical SMILES for 2-bromo-4-[(3-methylpyrrolidin-3-yl)amino]benzonitrile is CC1(Nc2ccc(C#N)c(Br)c2)CCNC1.
What is the InChIKey of 2-bromo-4-[(3-methylpyrrolidin-3-yl)amino]benzonitrile?
The InChIKey is CRCPNSNZFZMJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3/c1-12(4-5-15-8-12)16-10-3-2-9(7-14)11(13)6-10/h2-3,6,15-16H,4-5,8H2,1H3.
What are the key properties of 2-bromo-4-[(3-methylpyrrolidin-3-yl)amino]benzonitrile?
2-bromo-4-[(3-methylpyrrolidin-3-yl)amino]benzonitrile has a molecular weight of 280.17 g/mol, XLogP of 2.48, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(3-methylpyrrolidin-3-yl)amino]benzonitrile is sourced from PubChem (CID 107425284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).