3-chloro-4-[propyl(pyrrolidin-2-ylmethyl)amino]benzonitrile

C15H20ClN3 — CID 106619552

IUPAC3-chloro-4-[propyl(pyrrolidin-2-ylmethyl)amino]benzonitrile
SMILESCCCN(CC1CCCN1)c1ccc(C#N)cc1Cl
InChIInChI=1S/C15H20ClN3/c1-2-8-19(11-13-4-3-7-18-13)15-6-5-12(10-17)9-14(15)16/h5-6,9,13,18H,2-4,7-8,11H2,1H3
InChIKeyPKXHZHURUUWVIV-UHFFFAOYSA-N
MW277.80 g/mol
LogP3.18
Rot. Bonds5

About 3-chloro-4-[propyl(pyrrolidin-2-ylmethyl)amino]benzonitrile

3-chloro-4-[propyl(pyrrolidin-2-ylmethyl)amino]benzonitrile (PubChem CID 106619552) has the molecular formula C15H20ClN3 and a molecular weight of 277.80 g/mol. Its IUPAC name is 3-chloro-4-[propyl(pyrrolidin-2-ylmethyl)amino]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[propyl(pyrrolidin-2-ylmethyl)amino]benzonitrile
PubChem CID106619552
Molecular FormulaC15H20ClN3
Molecular Weight277.80 g/mol
Exact Mass277.13
IUPAC Name3-chloro-4-[propyl(pyrrolidin-2-ylmethyl)amino]benzonitrile
SMILESCCCN(CC1CCCN1)c1ccc(C#N)cc1Cl
InChIInChI=1S/C15H20ClN3/c1-2-8-19(11-13-4-3-7-18-13)15-6-5-12(10-17)9-14(15)16/h5-6,9,13,18H,2-4,7-8,11H2,1H3
InChIKeyPKXHZHURUUWVIV-UHFFFAOYSA-N
XLogP3.18
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.80
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-4-[ethyl(piperidin-2-ylmethyl)amino]benzonitrile
CID 106641555
3-fluoro-4-[piperidin-2-ylmethyl(propyl)amino]benzonitrile
CID 106642506
2-chloro-4-nitro-N-propyl-N-(pyrrolidin-2-ylmethyl)aniline
CID 106619709
3,5-difluoro-4-[propyl(pyrrolidin-2-ylmethyl)amino]benzonitrile
CID 106619820
3-chloro-4-[2-(dimethylamino)ethyl-propylamino]benzonitrile
CID 63087550
2-chloro-4-cyano-N-ethyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106608125
2-methyl-4-nitro-N-propyl-N-(pyrrolidin-2-ylmethyl)aniline
CID 106619611
2-[propyl(pyrrolidin-2-ylmethyl)amino]pyrimidine-4-carbonitrile
CID 107552774
4-cyano-N-propyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106608397
3-chloro-4-[[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]methyl]benzonitrile
CID 106617879
3-fluoro-4-[[piperidin-2-ylmethyl(propyl)amino]methyl]benzonitrile
CID 106635989
6-[ethyl(pyrrolidin-2-ylmethyl)amino]pyridine-3-carbonitrile
CID 106619350

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[propyl(pyrrolidin-2-ylmethyl)amino]benzonitrile?
The IUPAC name of 3-chloro-4-[propyl(pyrrolidin-2-ylmethyl)amino]benzonitrile (CID 106619552) is 3-chloro-4-[propyl(pyrrolidin-2-ylmethyl)amino]benzonitrile.
What is the SMILES notation for 3-chloro-4-[propyl(pyrrolidin-2-ylmethyl)amino]benzonitrile?
The canonical SMILES for 3-chloro-4-[propyl(pyrrolidin-2-ylmethyl)amino]benzonitrile is CCCN(CC1CCCN1)c1ccc(C#N)cc1Cl.
What is the InChIKey of 3-chloro-4-[propyl(pyrrolidin-2-ylmethyl)amino]benzonitrile?
The InChIKey is PKXHZHURUUWVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3/c1-2-8-19(11-13-4-3-7-18-13)15-6-5-12(10-17)9-14(15)16/h5-6,9,13,18H,2-4,7-8,11H2,1H3.
What are the key properties of 3-chloro-4-[propyl(pyrrolidin-2-ylmethyl)amino]benzonitrile?
3-chloro-4-[propyl(pyrrolidin-2-ylmethyl)amino]benzonitrile has a molecular weight of 277.80 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[propyl(pyrrolidin-2-ylmethyl)amino]benzonitrile is sourced from PubChem (CID 106619552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).