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

C15H20ClN3 — CID 45268636

IUPAC2-chloro-4-[[(3S)-1-methylpyrrolidin-3-yl]-propylamino]benzonitrile
SMILESCCCN(c1ccc(C#N)c(Cl)c1)[C@H]1CCN(C)C1
InChIInChI=1S/C15H20ClN3/c1-3-7-19(14-6-8-18(2)11-14)13-5-4-12(10-17)15(16)9-13/h4-5,9,14H,3,6-8,11H2,1-2H3/t14-/m0/s1
InChIKeyUUAAKAQBPJEPBW-AWEZNQCLSA-N
MW277.80 g/mol
LogP3.13
Rot. Bonds4

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

2-chloro-4-[[(3S)-1-methylpyrrolidin-3-yl]-propylamino]benzonitrile (PubChem CID 45268636) has the molecular formula C15H20ClN3 and a molecular weight of 277.80 g/mol. Its IUPAC name is 2-chloro-4-[[(3S)-1-methylpyrrolidin-3-yl]-propylamino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[[(3S)-1-methylpyrrolidin-3-yl]-propylamino]benzonitrile
PubChem CID45268636
Molecular FormulaC15H20ClN3
Molecular Weight277.80 g/mol
Exact Mass277.13
IUPAC Name2-chloro-4-[[(3S)-1-methylpyrrolidin-3-yl]-propylamino]benzonitrile
SMILESCCCN(c1ccc(C#N)c(Cl)c1)[C@H]1CCN(C)C1
InChIInChI=1S/C15H20ClN3/c1-3-7-19(14-6-8-18(2)11-14)13-5-4-12(10-17)15(16)9-13/h4-5,9,14H,3,6-8,11H2,1-2H3/t14-/m0/s1
InChIKeyUUAAKAQBPJEPBW-AWEZNQCLSA-N
XLogP3.13
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.80
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[(3S)-1-methylpyrrolidin-3-yl]-propylamino]benzonitrile?
The IUPAC name of 2-chloro-4-[[(3S)-1-methylpyrrolidin-3-yl]-propylamino]benzonitrile (CID 45268636) is 2-chloro-4-[[(3S)-1-methylpyrrolidin-3-yl]-propylamino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[[(3S)-1-methylpyrrolidin-3-yl]-propylamino]benzonitrile?
The canonical SMILES for 2-chloro-4-[[(3S)-1-methylpyrrolidin-3-yl]-propylamino]benzonitrile is CCCN(c1ccc(C#N)c(Cl)c1)[C@H]1CCN(C)C1.
What is the InChIKey of 2-chloro-4-[[(3S)-1-methylpyrrolidin-3-yl]-propylamino]benzonitrile?
The InChIKey is UUAAKAQBPJEPBW-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H20ClN3/c1-3-7-19(14-6-8-18(2)11-14)13-5-4-12(10-17)15(16)9-13/h4-5,9,14H,3,6-8,11H2,1-2H3/t14-/m0/s1.
What are the key properties of 2-chloro-4-[[(3S)-1-methylpyrrolidin-3-yl]-propylamino]benzonitrile?
2-chloro-4-[[(3S)-1-methylpyrrolidin-3-yl]-propylamino]benzonitrile has a molecular weight of 277.80 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[(3S)-1-methylpyrrolidin-3-yl]-propylamino]benzonitrile is sourced from PubChem (CID 45268636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).