4-[(1-ethylpyrrolidin-3-yl)methylamino]-2-methylbenzonitrile

C15H21N3 — CID 81273896

IUPAC4-[(1-ethylpyrrolidin-3-yl)methylamino]-2-methylbenzonitrile
SMILESCCN1CCC(CNc2ccc(C#N)c(C)c2)C1
InChIInChI=1S/C15H21N3/c1-3-18-7-6-13(11-18)10-17-15-5-4-14(9-16)12(2)8-15/h4-5,8,13,17H,3,6-7,10-11H2,1-2H3
InChIKeyPSPNBJZKRCWGTN-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.62
Rot. Bonds4

About 4-[(1-ethylpyrrolidin-3-yl)methylamino]-2-methylbenzonitrile

4-[(1-ethylpyrrolidin-3-yl)methylamino]-2-methylbenzonitrile (PubChem CID 81273896) has the molecular formula C15H21N3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 4-[(1-ethylpyrrolidin-3-yl)methylamino]-2-methylbenzonitrile.

Molecular Properties

Compound Name4-[(1-ethylpyrrolidin-3-yl)methylamino]-2-methylbenzonitrile
PubChem CID81273896
Molecular FormulaC15H21N3
Molecular Weight243.35 g/mol
Exact Mass243.17
IUPAC Name4-[(1-ethylpyrrolidin-3-yl)methylamino]-2-methylbenzonitrile
SMILESCCN1CCC(CNc2ccc(C#N)c(C)c2)C1
InChIInChI=1S/C15H21N3/c1-3-18-7-6-13(11-18)10-17-15-5-4-14(9-16)12(2)8-15/h4-5,8,13,17H,3,6-7,10-11H2,1-2H3
InChIKeyPSPNBJZKRCWGTN-UHFFFAOYSA-N
XLogP2.62
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-4-[(1-methylpiperidin-3-yl)methylamino]benzonitrile
CID 81273459
5-[(1-ethylpyrrolidin-3-yl)methylamino]-2-nitrobenzonitrile
CID 115500165
1-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-methylbenzene-1,3-diamine
CID 62911118
2-[(1-ethylpyrrolidin-3-yl)methylamino]-5-methylbenzonitrile
CID 114016803
3-[(1-ethylpyrrolidin-3-yl)methylamino]pyridazine-4-carbonitrile
CID 80510426
2-amino-5-[(1-ethylpyrrolidin-3-yl)methylamino]benzoic acid
CID 60989732
2-amino-4-[(1-ethylpyrrolidin-3-yl)methylamino]benzenesulfonamide
CID 79466433
2-[(1-ethylpyrrolidin-3-yl)methylamino]-6-methylpyrimidine-4-carbonitrile
CID 107543760
4-chloro-2-[(1-ethylpiperidin-4-yl)methylamino]benzonitrile
CID 63082092
2-amino-5-[(1-ethylpyrrolidin-3-yl)methylamino]benzamide
CID 61306295
4-[(1-ethylpyrrolidin-3-yl)methylamino]benzenesulfonamide
CID 54927732
2-fluoro-4-[(1-methylpiperidin-3-yl)methylamino]benzonitrile
CID 113295642

Frequently Asked Questions

What is the IUPAC name of 4-[(1-ethylpyrrolidin-3-yl)methylamino]-2-methylbenzonitrile?
The IUPAC name of 4-[(1-ethylpyrrolidin-3-yl)methylamino]-2-methylbenzonitrile (CID 81273896) is 4-[(1-ethylpyrrolidin-3-yl)methylamino]-2-methylbenzonitrile.
What is the SMILES notation for 4-[(1-ethylpyrrolidin-3-yl)methylamino]-2-methylbenzonitrile?
The canonical SMILES for 4-[(1-ethylpyrrolidin-3-yl)methylamino]-2-methylbenzonitrile is CCN1CCC(CNc2ccc(C#N)c(C)c2)C1.
What is the InChIKey of 4-[(1-ethylpyrrolidin-3-yl)methylamino]-2-methylbenzonitrile?
The InChIKey is PSPNBJZKRCWGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3/c1-3-18-7-6-13(11-18)10-17-15-5-4-14(9-16)12(2)8-15/h4-5,8,13,17H,3,6-7,10-11H2,1-2H3.
What are the key properties of 4-[(1-ethylpyrrolidin-3-yl)methylamino]-2-methylbenzonitrile?
4-[(1-ethylpyrrolidin-3-yl)methylamino]-2-methylbenzonitrile has a molecular weight of 243.35 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-ethylpyrrolidin-3-yl)methylamino]-2-methylbenzonitrile is sourced from PubChem (CID 81273896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).