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

C19H20ClN3 — CID 45271140

IUPAC4-[benzyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile
SMILESCN1CC[C@H](N(Cc2ccccc2)c2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C19H20ClN3/c1-22-10-9-18(14-22)23(13-15-5-3-2-4-6-15)17-8-7-16(12-21)19(20)11-17/h2-8,11,18H,9-10,13-14H2,1H3/t18-/m0/s1
InChIKeyCMNWDIVNTOBUQU-SFHVURJKSA-N
MW325.84 g/mol
LogP3.92
Rot. Bonds4

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

4-[benzyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile (PubChem CID 45271140) has the molecular formula C19H20ClN3 and a molecular weight of 325.84 g/mol. Its IUPAC name is 4-[benzyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile.

Molecular Properties

Compound Name4-[benzyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile
PubChem CID45271140
Molecular FormulaC19H20ClN3
Molecular Weight325.84 g/mol
Exact Mass325.13
IUPAC Name4-[benzyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile
SMILESCN1CC[C@H](N(Cc2ccccc2)c2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C19H20ClN3/c1-22-10-9-18(14-22)23(13-15-5-3-2-4-6-15)17-8-7-16(12-21)19(20)11-17/h2-8,11,18H,9-10,13-14H2,1H3/t18-/m0/s1
InChIKeyCMNWDIVNTOBUQU-SFHVURJKSA-N
XLogP3.92
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[benzyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile?
The IUPAC name of 4-[benzyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile (CID 45271140) is 4-[benzyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile.
What is the SMILES notation for 4-[benzyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile?
The canonical SMILES for 4-[benzyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile is CN1CC[C@H](N(Cc2ccccc2)c2ccc(C#N)c(Cl)c2)C1.
What is the InChIKey of 4-[benzyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile?
The InChIKey is CMNWDIVNTOBUQU-SFHVURJKSA-N. The full InChI is InChI=1S/C19H20ClN3/c1-22-10-9-18(14-22)23(13-15-5-3-2-4-6-15)17-8-7-16(12-21)19(20)11-17/h2-8,11,18H,9-10,13-14H2,1H3/t18-/m0/s1.
What are the key properties of 4-[benzyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile?
4-[benzyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile has a molecular weight of 325.84 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile is sourced from PubChem (CID 45271140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).