4-[1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethyl]benzonitrile

C15H21N3 — CID 55170195

IUPAC4-[1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethyl]benzonitrile
SMILESCNCC1CCN(C(C)c2ccc(C#N)cc2)C1
InChIInChI=1S/C15H21N3/c1-12(15-5-3-13(9-16)4-6-15)18-8-7-14(11-18)10-17-2/h3-6,12,14,17H,7-8,10-11H2,1-2H3
InChIKeyZZEKBDJRCDVTMK-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.16
Rot. Bonds4

About 4-[1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethyl]benzonitrile

4-[1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethyl]benzonitrile (PubChem CID 55170195) has the molecular formula C15H21N3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 4-[1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethyl]benzonitrile
PubChem CID55170195
Molecular FormulaC15H21N3
Molecular Weight243.35 g/mol
Exact Mass243.17
IUPAC Name4-[1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethyl]benzonitrile
SMILESCNCC1CCN(C(C)c2ccc(C#N)cc2)C1
InChIInChI=1S/C15H21N3/c1-12(15-5-3-13(9-16)4-6-15)18-8-7-14(11-18)10-17-2/h3-6,12,14,17H,7-8,10-11H2,1-2H3
InChIKeyZZEKBDJRCDVTMK-UHFFFAOYSA-N
XLogP2.16
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 ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[1-[4-(cyclopropylmethylamino)piperidin-1-yl]ethyl]benzonitrile
CID 115306976
N-methyl-1-[1-[1-(4-propan-2-ylphenyl)ethyl]piperidin-3-yl]methanamine
CID 61204878
1-[1-[1-(3-chloro-4-fluorophenyl)ethyl]pyrrolidin-3-yl]-N-methylmethanamine
CID 63263345
N-methyl-1-[1-(1-phenylethyl)piperidin-3-yl]methanamine;hydrochloride
CID 119914413
2-[1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethyl]benzene-1,3-diol
CID 107711411
N-methyl-1-[1-[1-(3-methylphenyl)ethyl]pyrrolidin-3-yl]methanamine;hydrochloride
CID 119922236
N-methyl-1-[1-[1-(4-nitrophenyl)ethyl]piperidin-3-yl]methanamine
CID 61205255
1-[1-[1-(4-methoxyphenyl)ethyl]piperidin-4-yl]-N-methylmethanamine
CID 63251056
4-[1-[4-(1-aminoethyl)piperidin-1-yl]ethyl]benzonitrile
CID 63596877
1-[1-[1-(furan-2-yl)ethyl]pyrrolidin-3-yl]-N-methylmethanamine
CID 62512099
2-methoxy-4-[1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethyl]phenol
CID 63263171
N-methyl-1-[1-[1-(4-propylphenyl)ethyl]piperidin-4-yl]methanamine
CID 63250634

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethyl]benzonitrile?
The IUPAC name of 4-[1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethyl]benzonitrile (CID 55170195) is 4-[1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethyl]benzonitrile.
What is the SMILES notation for 4-[1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethyl]benzonitrile?
The canonical SMILES for 4-[1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethyl]benzonitrile is CNCC1CCN(C(C)c2ccc(C#N)cc2)C1.
What is the InChIKey of 4-[1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethyl]benzonitrile?
The InChIKey is ZZEKBDJRCDVTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3/c1-12(15-5-3-13(9-16)4-6-15)18-8-7-14(11-18)10-17-2/h3-6,12,14,17H,7-8,10-11H2,1-2H3.
What are the key properties of 4-[1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethyl]benzonitrile?
4-[1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethyl]benzonitrile has a molecular weight of 243.35 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethyl]benzonitrile is sourced from PubChem (CID 55170195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).