2-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-3-methylbenzonitrile

C16H21N3 — CID 107111087

IUPAC2-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-3-methylbenzonitrile
SMILESCc1cccc(C#N)c1NCC1CCN(C2CC2)C1
InChIInChI=1S/C16H21N3/c1-12-3-2-4-14(9-17)16(12)18-10-13-7-8-19(11-13)15-5-6-15/h2-4,13,15,18H,5-8,10-11H2,1H3
InChIKeyIUUTUJKWCICZGW-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.76
Rot. Bonds4

About 2-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-3-methylbenzonitrile

2-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-3-methylbenzonitrile (PubChem CID 107111087) has the molecular formula C16H21N3 and a molecular weight of 255.36 g/mol. Its IUPAC name is 2-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-3-methylbenzonitrile.

Molecular Properties

Compound Name2-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-3-methylbenzonitrile
PubChem CID107111087
Molecular FormulaC16H21N3
Molecular Weight255.36 g/mol
Exact Mass255.17
IUPAC Name2-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-3-methylbenzonitrile
SMILESCc1cccc(C#N)c1NCC1CCN(C2CC2)C1
InChIInChI=1S/C16H21N3/c1-12-3-2-4-14(9-17)16(12)18-10-13-7-8-19(11-13)15-5-6-15/h2-4,13,15,18H,5-8,10-11H2,1H3
InChIKeyIUUTUJKWCICZGW-UHFFFAOYSA-N
XLogP2.76
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-2-[(1-methylpiperidin-3-yl)methylamino]benzonitrile
CID 107106742
3-methyl-2-[(4-methylcyclohexyl)methylamino]benzonitrile
CID 107106883
3-[(1-cyclopropylpyrrolidin-3-yl)methylamino]pyridazine-4-carbonitrile
CID 80515476
4-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-3-methylbenzonitrile
CID 54934509
4-bromo-2-[(1-cyclopropylpyrrolidin-3-yl)methylamino]benzonitrile
CID 114905244
3-methyl-2-[(2,2,3,3-tetramethylcyclopropyl)methylamino]benzonitrile
CID 107107037
2-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-methylbenzonitrile
CID 107106362
2-[(1-cyclopropylcyclopropyl)methylamino]-3-methylbenzonitrile
CID 114096032
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-3-methylbenzonitrile
CID 107107023
2-cyano-N-[[(3R)-1-cyclopentylpyrrolidin-3-yl]methyl]benzamide
CID 125155884
5-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-1,3-dimethylpyrazole-4-carbonitrile
CID 63757160
2-[2-(azepan-1-yl)ethylamino]-3-methylbenzonitrile
CID 107111117

Frequently Asked Questions

What is the IUPAC name of 2-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-3-methylbenzonitrile?
The IUPAC name of 2-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-3-methylbenzonitrile (CID 107111087) is 2-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-3-methylbenzonitrile.
What is the SMILES notation for 2-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-3-methylbenzonitrile?
The canonical SMILES for 2-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-3-methylbenzonitrile is Cc1cccc(C#N)c1NCC1CCN(C2CC2)C1.
What is the InChIKey of 2-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-3-methylbenzonitrile?
The InChIKey is IUUTUJKWCICZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3/c1-12-3-2-4-14(9-17)16(12)18-10-13-7-8-19(11-13)15-5-6-15/h2-4,13,15,18H,5-8,10-11H2,1H3.
What are the key properties of 2-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-3-methylbenzonitrile?
2-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-3-methylbenzonitrile has a molecular weight of 255.36 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-3-methylbenzonitrile is sourced from PubChem (CID 107111087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).