2-[(1-ethylpyrrolidin-3-yl)methylamino]-5-methylbenzonitrile

C15H21N3 — CID 114016803

IUPAC2-[(1-ethylpyrrolidin-3-yl)methylamino]-5-methylbenzonitrile
SMILESCCN1CCC(CNc2ccc(C)cc2C#N)C1
InChIInChI=1S/C15H21N3/c1-3-18-7-6-13(11-18)10-17-15-5-4-12(2)8-14(15)9-16/h4-5,8,13,17H,3,6-7,10-11H2,1-2H3
InChIKeyPFJWJAHUEZLMFM-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.62
Rot. Bonds4

About 2-[(1-ethylpyrrolidin-3-yl)methylamino]-5-methylbenzonitrile

2-[(1-ethylpyrrolidin-3-yl)methylamino]-5-methylbenzonitrile (PubChem CID 114016803) has the molecular formula C15H21N3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 2-[(1-ethylpyrrolidin-3-yl)methylamino]-5-methylbenzonitrile.

Molecular Properties

Compound Name2-[(1-ethylpyrrolidin-3-yl)methylamino]-5-methylbenzonitrile
PubChem CID114016803
Molecular FormulaC15H21N3
Molecular Weight243.35 g/mol
Exact Mass243.17
IUPAC Name2-[(1-ethylpyrrolidin-3-yl)methylamino]-5-methylbenzonitrile
SMILESCCN1CCC(CNc2ccc(C)cc2C#N)C1
InChIInChI=1S/C15H21N3/c1-3-18-7-6-13(11-18)10-17-15-5-4-12(2)8-14(15)9-16/h4-5,8,13,17H,3,6-7,10-11H2,1-2H3
InChIKeyPFJWJAHUEZLMFM-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

4-[(1-ethylpyrrolidin-3-yl)methylamino]-2-methylbenzonitrile
CID 81273896
5-methyl-2-(piperidin-4-ylmethylamino)benzonitrile
CID 107931532
3-[(1-ethylpyrrolidin-3-yl)methylamino]pyridazine-4-carbonitrile
CID 80510426
N-[(1-ethylpyrrolidin-3-yl)methyl]-2,4-dinitroaniline
CID 60911186
4-chloro-2-[(1-ethylpiperidin-4-yl)methylamino]benzonitrile
CID 63082092
N-[(1-ethylpyrrolidin-3-yl)methyl]-2-iodo-4-nitroaniline
CID 66095324
5-[(1-ethylpyrrolidin-3-yl)methylamino]-2-nitrobenzonitrile
CID 115500165
2-[(1-ethylpyrrolidin-3-yl)methylamino]-6-methylpyrimidine-4-carbonitrile
CID 107543760
2-[(1-methylpyrrolidin-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile
CID 60857098
N-[(1-ethylpyrrolidin-3-yl)methyl]-6-methyl-1,3-benzothiazol-2-amine
CID 79142498
2-bromo-1-N-[(1-ethylpyrrolidin-3-yl)methyl]-5-methylbenzene-1,4-diamine
CID 114048177
2-(cyclohexylmethylamino)-4-methylbenzonitrile
CID 62308973

Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethylpyrrolidin-3-yl)methylamino]-5-methylbenzonitrile?
The IUPAC name of 2-[(1-ethylpyrrolidin-3-yl)methylamino]-5-methylbenzonitrile (CID 114016803) is 2-[(1-ethylpyrrolidin-3-yl)methylamino]-5-methylbenzonitrile.
What is the SMILES notation for 2-[(1-ethylpyrrolidin-3-yl)methylamino]-5-methylbenzonitrile?
The canonical SMILES for 2-[(1-ethylpyrrolidin-3-yl)methylamino]-5-methylbenzonitrile is CCN1CCC(CNc2ccc(C)cc2C#N)C1.
What is the InChIKey of 2-[(1-ethylpyrrolidin-3-yl)methylamino]-5-methylbenzonitrile?
The InChIKey is PFJWJAHUEZLMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3/c1-3-18-7-6-13(11-18)10-17-15-5-4-12(2)8-14(15)9-16/h4-5,8,13,17H,3,6-7,10-11H2,1-2H3.
What are the key properties of 2-[(1-ethylpyrrolidin-3-yl)methylamino]-5-methylbenzonitrile?
2-[(1-ethylpyrrolidin-3-yl)methylamino]-5-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 2-[(1-ethylpyrrolidin-3-yl)methylamino]-5-methylbenzonitrile is sourced from PubChem (CID 114016803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).