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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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).