4-[butyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile

C16H22ClN3 — CID 45269477

IUPAC4-[butyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile
SMILESCCCCN(c1ccc(C#N)c(Cl)c1)[C@H]1CCN(C)C1
InChIInChI=1S/C16H22ClN3/c1-3-4-8-20(15-7-9-19(2)12-15)14-6-5-13(11-18)16(17)10-14/h5-6,10,15H,3-4,7-9,12H2,1-2H3/t15-/m0/s1
InChIKeyWBAATNCDCBYLGO-HNNXBMFYSA-N
MW291.83 g/mol
LogP3.52
Rot. Bonds5

About 4-[butyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile

4-[butyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile (PubChem CID 45269477) has the molecular formula C16H22ClN3 and a molecular weight of 291.83 g/mol. Its IUPAC name is 4-[butyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile.

Molecular Properties

Compound Name4-[butyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile
PubChem CID45269477
Molecular FormulaC16H22ClN3
Molecular Weight291.83 g/mol
Exact Mass291.15
IUPAC Name4-[butyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile
SMILESCCCCN(c1ccc(C#N)c(Cl)c1)[C@H]1CCN(C)C1
InChIInChI=1S/C16H22ClN3/c1-3-4-8-20(15-7-9-19(2)12-15)14-6-5-13(11-18)16(17)10-14/h5-6,10,15H,3-4,7-9,12H2,1-2H3/t15-/m0/s1
InChIKeyWBAATNCDCBYLGO-HNNXBMFYSA-N
XLogP3.52
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.83
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[butyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile?
The IUPAC name of 4-[butyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile (CID 45269477) is 4-[butyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile.
What is the SMILES notation for 4-[butyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile?
The canonical SMILES for 4-[butyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile is CCCCN(c1ccc(C#N)c(Cl)c1)[C@H]1CCN(C)C1.
What is the InChIKey of 4-[butyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile?
The InChIKey is WBAATNCDCBYLGO-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H22ClN3/c1-3-4-8-20(15-7-9-19(2)12-15)14-6-5-13(11-18)16(17)10-14/h5-6,10,15H,3-4,7-9,12H2,1-2H3/t15-/m0/s1.
What are the key properties of 4-[butyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile?
4-[butyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile has a molecular weight of 291.83 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile is sourced from PubChem (CID 45269477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).