2-chloro-4-[3-methylbutyl-[(3S)-pyrrolidin-3-yl]amino]benzonitrile

C16H22ClN3 — CID 70691353

IUPAC2-chloro-4-[3-methylbutyl-[(3S)-pyrrolidin-3-yl]amino]benzonitrile
SMILESCC(C)CCN(c1ccc(C#N)c(Cl)c1)[C@H]1CCNC1
InChIInChI=1S/C16H22ClN3/c1-12(2)6-8-20(15-5-7-19-11-15)14-4-3-13(10-18)16(17)9-14/h3-4,9,12,15,19H,5-8,11H2,1-2H3/t15-/m0/s1
InChIKeyMQXZNEYYOKDDFK-HNNXBMFYSA-N
MW291.83 g/mol
LogP3.43
Rot. Bonds5

About 2-chloro-4-[3-methylbutyl-[(3S)-pyrrolidin-3-yl]amino]benzonitrile

2-chloro-4-[3-methylbutyl-[(3S)-pyrrolidin-3-yl]amino]benzonitrile (PubChem CID 70691353) has the molecular formula C16H22ClN3 and a molecular weight of 291.83 g/mol. Its IUPAC name is 2-chloro-4-[3-methylbutyl-[(3S)-pyrrolidin-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[3-methylbutyl-[(3S)-pyrrolidin-3-yl]amino]benzonitrile
PubChem CID70691353
Molecular FormulaC16H22ClN3
Molecular Weight291.83 g/mol
Exact Mass291.15
IUPAC Name2-chloro-4-[3-methylbutyl-[(3S)-pyrrolidin-3-yl]amino]benzonitrile
SMILESCC(C)CCN(c1ccc(C#N)c(Cl)c1)[C@H]1CCNC1
InChIInChI=1S/C16H22ClN3/c1-12(2)6-8-20(15-5-7-19-11-15)14-4-3-13(10-18)16(17)9-14/h3-4,9,12,15,19H,5-8,11H2,1-2H3/t15-/m0/s1
InChIKeyMQXZNEYYOKDDFK-HNNXBMFYSA-N
XLogP3.43
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.83
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-methylbutyl-[(3S)-pyrrolidin-3-yl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[3-methylbutyl-[(3S)-pyrrolidin-3-yl]amino]benzonitrile (CID 70691353) is 2-chloro-4-[3-methylbutyl-[(3S)-pyrrolidin-3-yl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[3-methylbutyl-[(3S)-pyrrolidin-3-yl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[3-methylbutyl-[(3S)-pyrrolidin-3-yl]amino]benzonitrile is CC(C)CCN(c1ccc(C#N)c(Cl)c1)[C@H]1CCNC1.
What is the InChIKey of 2-chloro-4-[3-methylbutyl-[(3S)-pyrrolidin-3-yl]amino]benzonitrile?
The InChIKey is MQXZNEYYOKDDFK-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H22ClN3/c1-12(2)6-8-20(15-5-7-19-11-15)14-4-3-13(10-18)16(17)9-14/h3-4,9,12,15,19H,5-8,11H2,1-2H3/t15-/m0/s1.
What are the key properties of 2-chloro-4-[3-methylbutyl-[(3S)-pyrrolidin-3-yl]amino]benzonitrile?
2-chloro-4-[3-methylbutyl-[(3S)-pyrrolidin-3-yl]amino]benzonitrile has a molecular weight of 291.83 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-methylbutyl-[(3S)-pyrrolidin-3-yl]amino]benzonitrile is sourced from PubChem (CID 70691353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).