3-chloro-2-[1-(4-methylpiperazin-1-yl)propan-2-ylamino]benzonitrile

C15H21ClN4 — CID 133320483

IUPAC3-chloro-2-[1-(4-methylpiperazin-1-yl)propan-2-ylamino]benzonitrile
SMILESCC(CN1CCN(C)CC1)Nc1c(Cl)cccc1C#N
InChIInChI=1S/C15H21ClN4/c1-12(11-20-8-6-19(2)7-9-20)18-15-13(10-17)4-3-5-14(15)16/h3-5,12,18H,6-9,11H2,1-2H3
InChIKeyRWCJRCONKHJNQP-UHFFFAOYSA-N
MW292.81 g/mol
LogP2.26
Rot. Bonds4

About 3-chloro-2-[1-(4-methylpiperazin-1-yl)propan-2-ylamino]benzonitrile

3-chloro-2-[1-(4-methylpiperazin-1-yl)propan-2-ylamino]benzonitrile (PubChem CID 133320483) has the molecular formula C15H21ClN4 and a molecular weight of 292.81 g/mol. Its IUPAC name is 3-chloro-2-[1-(4-methylpiperazin-1-yl)propan-2-ylamino]benzonitrile.

Molecular Properties

Compound Name3-chloro-2-[1-(4-methylpiperazin-1-yl)propan-2-ylamino]benzonitrile
PubChem CID133320483
Molecular FormulaC15H21ClN4
Molecular Weight292.81 g/mol
Exact Mass292.15
IUPAC Name3-chloro-2-[1-(4-methylpiperazin-1-yl)propan-2-ylamino]benzonitrile
SMILESCC(CN1CCN(C)CC1)Nc1c(Cl)cccc1C#N
InChIInChI=1S/C15H21ClN4/c1-12(11-20-8-6-19(2)7-9-20)18-15-13(10-17)4-3-5-14(15)16/h3-5,12,18H,6-9,11H2,1-2H3
InChIKeyRWCJRCONKHJNQP-UHFFFAOYSA-N
XLogP2.26
TPSA42.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.81
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-2-(1-morpholin-4-ylpropan-2-ylamino)benzonitrile
CID 107106633
5-bromo-2-[1-(4-methylpiperazin-1-yl)propan-2-ylamino]benzonitrile
CID 75476702
5-bromo-2-[[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]amino]benzonitrile
CID 97350170
2-amino-3-(1-piperidin-1-ylpropan-2-ylamino)benzonitrile
CID 104716480
2-(1-morpholin-4-ylpropan-2-ylamino)benzonitrile
CID 60965677
2-chloro-6-nitro-N-(1-piperidin-1-ylpropan-2-yl)aniline
CID 62085677
4-acetyl-2-[1-(4-methylpiperazin-1-yl)propan-2-ylamino]benzonitrile
CID 133457824
2,6-dichloro-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline
CID 82889033
3-chloro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]benzonitrile
CID 97218010
3-chloro-2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]benzonitrile
CID 133351346
2-fluoro-3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]benzonitrile
CID 103886041
2-[2-(azepan-1-yl)ethylamino]-3-methylbenzonitrile
CID 107111117

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[1-(4-methylpiperazin-1-yl)propan-2-ylamino]benzonitrile?
The IUPAC name of 3-chloro-2-[1-(4-methylpiperazin-1-yl)propan-2-ylamino]benzonitrile (CID 133320483) is 3-chloro-2-[1-(4-methylpiperazin-1-yl)propan-2-ylamino]benzonitrile.
What is the SMILES notation for 3-chloro-2-[1-(4-methylpiperazin-1-yl)propan-2-ylamino]benzonitrile?
The canonical SMILES for 3-chloro-2-[1-(4-methylpiperazin-1-yl)propan-2-ylamino]benzonitrile is CC(CN1CCN(C)CC1)Nc1c(Cl)cccc1C#N.
What is the InChIKey of 3-chloro-2-[1-(4-methylpiperazin-1-yl)propan-2-ylamino]benzonitrile?
The InChIKey is RWCJRCONKHJNQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN4/c1-12(11-20-8-6-19(2)7-9-20)18-15-13(10-17)4-3-5-14(15)16/h3-5,12,18H,6-9,11H2,1-2H3.
What are the key properties of 3-chloro-2-[1-(4-methylpiperazin-1-yl)propan-2-ylamino]benzonitrile?
3-chloro-2-[1-(4-methylpiperazin-1-yl)propan-2-ylamino]benzonitrile has a molecular weight of 292.81 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[1-(4-methylpiperazin-1-yl)propan-2-ylamino]benzonitrile is sourced from PubChem (CID 133320483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).