2-chloro-4-[[(2S)-3-(4-ethylpiperazin-1-yl)-2-methylpropyl]amino]benzonitrile

C17H25ClN4 — CID 99857766

IUPAC2-chloro-4-[[(2S)-3-(4-ethylpiperazin-1-yl)-2-methylpropyl]amino]benzonitrile
SMILESCCN1CCN(C[C@@H](C)CNc2ccc(C#N)c(Cl)c2)CC1
InChIInChI=1S/C17H25ClN4/c1-3-21-6-8-22(9-7-21)13-14(2)12-20-16-5-4-15(11-19)17(18)10-16/h4-5,10,14,20H,3,6-9,12-13H2,1-2H3/t14-/m0/s1
InChIKeyUJZSUORAXIORIA-AWEZNQCLSA-N
MW320.87 g/mol
LogP2.90
Rot. Bonds6

About 2-chloro-4-[[(2S)-3-(4-ethylpiperazin-1-yl)-2-methylpropyl]amino]benzonitrile

2-chloro-4-[[(2S)-3-(4-ethylpiperazin-1-yl)-2-methylpropyl]amino]benzonitrile (PubChem CID 99857766) has the molecular formula C17H25ClN4 and a molecular weight of 320.87 g/mol. Its IUPAC name is 2-chloro-4-[[(2S)-3-(4-ethylpiperazin-1-yl)-2-methylpropyl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[[(2S)-3-(4-ethylpiperazin-1-yl)-2-methylpropyl]amino]benzonitrile
PubChem CID99857766
Molecular FormulaC17H25ClN4
Molecular Weight320.87 g/mol
Exact Mass320.18
IUPAC Name2-chloro-4-[[(2S)-3-(4-ethylpiperazin-1-yl)-2-methylpropyl]amino]benzonitrile
SMILESCCN1CCN(C[C@@H](C)CNc2ccc(C#N)c(Cl)c2)CC1
InChIInChI=1S/C17H25ClN4/c1-3-21-6-8-22(9-7-21)13-14(2)12-20-16-5-4-15(11-19)17(18)10-16/h4-5,10,14,20H,3,6-9,12-13H2,1-2H3/t14-/m0/s1
InChIKeyUJZSUORAXIORIA-AWEZNQCLSA-N
XLogP2.90
TPSA42.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.87
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-4-(2,4-dimethylpentylamino)benzonitrile
CID 114200100
3-[[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]amino]pyridine-4-carbonitrile
CID 136534742
2-chloro-4-[(1-methylcyclopropyl)methylamino]benzonitrile
CID 103725007
2-[[(2S)-3-(4-ethylpiperazin-1-yl)-2-methylpropyl]amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 99827932
N-(3-chloro-4-cyanophenyl)-2-[3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]propanamide
CID 127333472
2-chloro-4-[(1-ethylpyrrolidin-2-yl)methylamino]benzonitrile
CID 62946348
4-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]pyridine-2-carbonitrile
CID 62994209
2-chloro-4-[1-(1-propylpiperidin-4-yl)ethylamino]benzonitrile
CID 43308808
4-[[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]amino]-2,6-dimethylpyridine-3-carbonitrile
CID 133396909
2-chloro-4-(pentylamino)benzonitrile
CID 43168369
2-chloro-4-[2-[di(propan-2-yl)amino]ethylamino]benzonitrile
CID 62944344
3-[[[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]amino]methyl]benzonitrile
CID 119122330

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[(2S)-3-(4-ethylpiperazin-1-yl)-2-methylpropyl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[[(2S)-3-(4-ethylpiperazin-1-yl)-2-methylpropyl]amino]benzonitrile (CID 99857766) is 2-chloro-4-[[(2S)-3-(4-ethylpiperazin-1-yl)-2-methylpropyl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[[(2S)-3-(4-ethylpiperazin-1-yl)-2-methylpropyl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[[(2S)-3-(4-ethylpiperazin-1-yl)-2-methylpropyl]amino]benzonitrile is CCN1CCN(C[C@@H](C)CNc2ccc(C#N)c(Cl)c2)CC1.
What is the InChIKey of 2-chloro-4-[[(2S)-3-(4-ethylpiperazin-1-yl)-2-methylpropyl]amino]benzonitrile?
The InChIKey is UJZSUORAXIORIA-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H25ClN4/c1-3-21-6-8-22(9-7-21)13-14(2)12-20-16-5-4-15(11-19)17(18)10-16/h4-5,10,14,20H,3,6-9,12-13H2,1-2H3/t14-/m0/s1.
What are the key properties of 2-chloro-4-[[(2S)-3-(4-ethylpiperazin-1-yl)-2-methylpropyl]amino]benzonitrile?
2-chloro-4-[[(2S)-3-(4-ethylpiperazin-1-yl)-2-methylpropyl]amino]benzonitrile has a molecular weight of 320.87 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[(2S)-3-(4-ethylpiperazin-1-yl)-2-methylpropyl]amino]benzonitrile is sourced from PubChem (CID 99857766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).