5-chloro-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]benzonitrile

C14H18ClN3 — CID 63273515

IUPAC5-chloro-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]benzonitrile
SMILESCN1CCC(CN(C)c2ccc(Cl)cc2C#N)C1
InChIInChI=1S/C14H18ClN3/c1-17-6-5-11(9-17)10-18(2)14-4-3-13(15)7-12(14)8-16/h3-4,7,11H,5-6,9-10H2,1-2H3
InChIKeyWACBJNOYLJVSTC-UHFFFAOYSA-N
MW263.77 g/mol
LogP2.60
Rot. Bonds3

About 5-chloro-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]benzonitrile

5-chloro-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]benzonitrile (PubChem CID 63273515) has the molecular formula C14H18ClN3 and a molecular weight of 263.77 g/mol. Its IUPAC name is 5-chloro-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]benzonitrile.

Molecular Properties

Compound Name5-chloro-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]benzonitrile
PubChem CID63273515
Molecular FormulaC14H18ClN3
Molecular Weight263.77 g/mol
Exact Mass263.12
IUPAC Name5-chloro-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]benzonitrile
SMILESCN1CCC(CN(C)c2ccc(Cl)cc2C#N)C1
InChIInChI=1S/C14H18ClN3/c1-17-6-5-11(9-17)10-18(2)14-4-3-13(15)7-12(14)8-16/h3-4,7,11H,5-6,9-10H2,1-2H3
InChIKeyWACBJNOYLJVSTC-UHFFFAOYSA-N
XLogP2.60
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 ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]benzonitrile
CID 55173458
2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]benzonitrile
CID 63274069
5-chloro-2-(chloromethyl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]aniline
CID 114846672
3-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]pyridine-4-carbonitrile
CID 114287570
5-chloro-2-[methyl(oxan-3-ylmethyl)amino]benzonitrile
CID 55226842
2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]benzonitrile
CID 63234456
3-chloro-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]pyridine-4-carbonitrile
CID 107057707
2-(2-aminobutyl)-4-chloro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]aniline
CID 114860842
(E)-3-[4-chloro-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]phenyl]prop-2-enoic acid
CID 114858481
4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-2-(trifluoromethyl)benzonitrile
CID 63274111
4-chloro-2-[methyl-(1-methylpiperidin-4-yl)amino]benzonitrile
CID 63094075
5-chloro-2-[2-(dimethylamino)ethyl-methylamino]benzonitrile
CID 63693164

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]benzonitrile?
The IUPAC name of 5-chloro-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]benzonitrile (CID 63273515) is 5-chloro-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]benzonitrile.
What is the SMILES notation for 5-chloro-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]benzonitrile?
The canonical SMILES for 5-chloro-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]benzonitrile is CN1CCC(CN(C)c2ccc(Cl)cc2C#N)C1.
What is the InChIKey of 5-chloro-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]benzonitrile?
The InChIKey is WACBJNOYLJVSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3/c1-17-6-5-11(9-17)10-18(2)14-4-3-13(15)7-12(14)8-16/h3-4,7,11H,5-6,9-10H2,1-2H3.
What are the key properties of 5-chloro-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]benzonitrile?
5-chloro-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]benzonitrile has a molecular weight of 263.77 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]benzonitrile is sourced from PubChem (CID 63273515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).