5-bromo-2-[[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]amino]benzonitrile

C15H21BrN4 — CID 97350170

IUPAC5-bromo-2-[[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]amino]benzonitrile
SMILESC[C@@H](CN1CCN(C)CC1)Nc1ccc(Br)cc1C#N
InChIInChI=1S/C15H21BrN4/c1-12(11-20-7-5-19(2)6-8-20)18-15-4-3-14(16)9-13(15)10-17/h3-4,9,12,18H,5-8,11H2,1-2H3/t12-/m0/s1
InChIKeyGRWLZRQTGNQGIG-LBPRGKRZSA-N
MW337.27 g/mol
LogP2.37
Rot. Bonds4

About 5-bromo-2-[[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]amino]benzonitrile

5-bromo-2-[[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]amino]benzonitrile (PubChem CID 97350170) has the molecular formula C15H21BrN4 and a molecular weight of 337.27 g/mol. Its IUPAC name is 5-bromo-2-[[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name5-bromo-2-[[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]amino]benzonitrile
PubChem CID97350170
Molecular FormulaC15H21BrN4
Molecular Weight337.27 g/mol
Exact Mass336.09
IUPAC Name5-bromo-2-[[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]amino]benzonitrile
SMILESC[C@@H](CN1CCN(C)CC1)Nc1ccc(Br)cc1C#N
InChIInChI=1S/C15H21BrN4/c1-12(11-20-7-5-19(2)6-8-20)18-15-4-3-14(16)9-13(15)10-17/h3-4,9,12,18H,5-8,11H2,1-2H3/t12-/m0/s1
InChIKeyGRWLZRQTGNQGIG-LBPRGKRZSA-N
XLogP2.37
TPSA42.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.27
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-2-[1-(4-methylpiperazin-1-yl)propan-2-ylamino]benzonitrile
CID 75476702
4-acetyl-2-[1-(4-methylpiperazin-1-yl)propan-2-ylamino]benzonitrile
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5-bromo-2-[1-(1-propylpiperidin-4-yl)ethylamino]benzonitrile
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5-bromo-2-[[(2S)-5-hydroxypentan-2-yl]amino]benzonitrile
CID 97350205
3-chloro-2-[1-(4-methylpiperazin-1-yl)propan-2-ylamino]benzonitrile
CID 133320483
5-bromo-2-(4-phenylbutan-2-ylamino)benzonitrile
CID 82708146
4-bromo-2-(butan-2-ylamino)benzonitrile
CID 114901241
2-(1-morpholin-4-ylpropan-2-ylamino)benzonitrile
CID 60965677
5-bromo-2-(1-pyrrolidin-2-ylpropan-2-ylamino)benzonitrile
CID 82707999
5-bromo-2-(but-3-en-2-ylamino)benzonitrile
CID 114890873
2-(4-bromo-2-cyanoanilino)propanoic acid
CID 82708154
2-amino-3-(1-piperidin-1-ylpropan-2-ylamino)benzonitrile
CID 104716480

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]amino]benzonitrile?
The IUPAC name of 5-bromo-2-[[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]amino]benzonitrile (CID 97350170) is 5-bromo-2-[[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]amino]benzonitrile.
What is the SMILES notation for 5-bromo-2-[[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]amino]benzonitrile?
The canonical SMILES for 5-bromo-2-[[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]amino]benzonitrile is C[C@@H](CN1CCN(C)CC1)Nc1ccc(Br)cc1C#N.
What is the InChIKey of 5-bromo-2-[[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]amino]benzonitrile?
The InChIKey is GRWLZRQTGNQGIG-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H21BrN4/c1-12(11-20-7-5-19(2)6-8-20)18-15-4-3-14(16)9-13(15)10-17/h3-4,9,12,18H,5-8,11H2,1-2H3/t12-/m0/s1.
What are the key properties of 5-bromo-2-[[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]amino]benzonitrile?
5-bromo-2-[[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]amino]benzonitrile has a molecular weight of 337.27 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]amino]benzonitrile is sourced from PubChem (CID 97350170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).