2-chloro-4-[ethyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile

C14H18ClN3 — CID 45272033

IUPAC2-chloro-4-[ethyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile
SMILESCCN(c1ccc(C#N)c(Cl)c1)[C@H]1CCN(C)C1
InChIInChI=1S/C14H18ClN3/c1-3-18(13-6-7-17(2)10-13)12-5-4-11(9-16)14(15)8-12/h4-5,8,13H,3,6-7,10H2,1-2H3/t13-/m0/s1
InChIKeyVOYVNQFXGDJQCI-ZDUSSCGKSA-N
MW263.77 g/mol
LogP2.74
Rot. Bonds3

About 2-chloro-4-[ethyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile

2-chloro-4-[ethyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile (PubChem CID 45272033) has the molecular formula C14H18ClN3 and a molecular weight of 263.77 g/mol. Its IUPAC name is 2-chloro-4-[ethyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[ethyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile
PubChem CID45272033
Molecular FormulaC14H18ClN3
Molecular Weight263.77 g/mol
Exact Mass263.12
IUPAC Name2-chloro-4-[ethyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile
SMILESCCN(c1ccc(C#N)c(Cl)c1)[C@H]1CCN(C)C1
InChIInChI=1S/C14H18ClN3/c1-3-18(13-6-7-17(2)10-13)12-5-4-11(9-16)14(15)8-12/h4-5,8,13H,3,6-7,10H2,1-2H3/t13-/m0/s1
InChIKeyVOYVNQFXGDJQCI-ZDUSSCGKSA-N
XLogP2.74
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.77
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[ethyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[ethyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile (CID 45272033) is 2-chloro-4-[ethyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[ethyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[ethyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile is CCN(c1ccc(C#N)c(Cl)c1)[C@H]1CCN(C)C1.
What is the InChIKey of 2-chloro-4-[ethyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile?
The InChIKey is VOYVNQFXGDJQCI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H18ClN3/c1-3-18(13-6-7-17(2)10-13)12-5-4-11(9-16)14(15)8-12/h4-5,8,13H,3,6-7,10H2,1-2H3/t13-/m0/s1.
What are the key properties of 2-chloro-4-[ethyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile?
2-chloro-4-[ethyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile has a molecular weight of 263.77 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[ethyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile is sourced from PubChem (CID 45272033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).