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

C15H21N3 — CID 60930598

IUPAC4-[(1-ethylpyrrolidin-2-yl)methylamino]-3-methylbenzonitrile
SMILESCCN1CCCC1CNc1ccc(C#N)cc1C
InChIInChI=1S/C15H21N3/c1-3-18-8-4-5-14(18)11-17-15-7-6-13(10-16)9-12(15)2/h6-7,9,14,17H,3-5,8,11H2,1-2H3
InChIKeyOFHUIDVFJBNQGU-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.76
Rot. Bonds4

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

4-[(1-ethylpyrrolidin-2-yl)methylamino]-3-methylbenzonitrile (PubChem CID 60930598) has the molecular formula C15H21N3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 4-[(1-ethylpyrrolidin-2-yl)methylamino]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[(1-ethylpyrrolidin-2-yl)methylamino]-3-methylbenzonitrile
PubChem CID60930598
Molecular FormulaC15H21N3
Molecular Weight243.35 g/mol
Exact Mass243.17
IUPAC Name4-[(1-ethylpyrrolidin-2-yl)methylamino]-3-methylbenzonitrile
SMILESCCN1CCCC1CNc1ccc(C#N)cc1C
InChIInChI=1S/C15H21N3/c1-3-18-8-4-5-14(18)11-17-15-7-6-13(10-16)9-12(15)2/h6-7,9,14,17H,3-5,8,11H2,1-2H3
InChIKeyOFHUIDVFJBNQGU-UHFFFAOYSA-N
XLogP2.76
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 ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-cyano-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylbenzenesulfonamide
CID 104952984
2-[(1-ethylpyrrolidin-2-yl)methylamino]-5-fluorobenzonitrile
CID 63673607
2-chloro-6-[(1-ethylpyrrolidin-2-yl)methylamino]pyridine-4-carbonitrile
CID 83074714
3-bromo-4-[(1-methylpyrrolidin-2-yl)methylamino]benzonitrile
CID 106024719
4-methyl-3-[(1-methylpiperidin-2-yl)methylamino]benzonitrile
CID 62658328
2-chloro-1-N-[(1-ethylpyrrolidin-2-yl)methyl]benzene-1,4-diamine
CID 43115512
4-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-3-methylbenzonitrile
CID 54934509
2-chloro-4-[(1-ethylpyrrolidin-2-yl)methylamino]benzonitrile
CID 62946348
1-[(4-cyanophenyl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine
CID 111262225
4-[(1-ethylpyrrolidin-2-yl)methylamino]-2,3-difluorobenzoic acid
CID 79837693
4-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-(trifluoromethyl)aniline
CID 65485563
3-methyl-4-[(2-methylpyrrolidin-1-yl)methyl]benzonitrile
CID 114481019

Frequently Asked Questions

What is the IUPAC name of 4-[(1-ethylpyrrolidin-2-yl)methylamino]-3-methylbenzonitrile?
The IUPAC name of 4-[(1-ethylpyrrolidin-2-yl)methylamino]-3-methylbenzonitrile (CID 60930598) is 4-[(1-ethylpyrrolidin-2-yl)methylamino]-3-methylbenzonitrile.
What is the SMILES notation for 4-[(1-ethylpyrrolidin-2-yl)methylamino]-3-methylbenzonitrile?
The canonical SMILES for 4-[(1-ethylpyrrolidin-2-yl)methylamino]-3-methylbenzonitrile is CCN1CCCC1CNc1ccc(C#N)cc1C.
What is the InChIKey of 4-[(1-ethylpyrrolidin-2-yl)methylamino]-3-methylbenzonitrile?
The InChIKey is OFHUIDVFJBNQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3/c1-3-18-8-4-5-14(18)11-17-15-7-6-13(10-16)9-12(15)2/h6-7,9,14,17H,3-5,8,11H2,1-2H3.
What are the key properties of 4-[(1-ethylpyrrolidin-2-yl)methylamino]-3-methylbenzonitrile?
4-[(1-ethylpyrrolidin-2-yl)methylamino]-3-methylbenzonitrile has a molecular weight of 243.35 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 4-[(1-ethylpyrrolidin-2-yl)methylamino]-3-methylbenzonitrile is sourced from PubChem (CID 60930598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).