4-[[2-[1-(ethylamino)ethyl]pyrrol-1-yl]methyl]-3-methylbenzonitrile

C17H21N3 — CID 114485043

IUPAC4-[[2-[1-(ethylamino)ethyl]pyrrol-1-yl]methyl]-3-methylbenzonitrile
SMILESCCNC(C)c1cccn1Cc1ccc(C#N)cc1C
InChIInChI=1S/C17H21N3/c1-4-19-14(3)17-6-5-9-20(17)12-16-8-7-15(11-18)10-13(16)2/h5-10,14,19H,4,12H2,1-3H3
InChIKeyYHFCIXSYYDRDFQ-UHFFFAOYSA-N
MW267.38 g/mol
LogP3.39
Rot. Bonds5

About 4-[[2-[1-(ethylamino)ethyl]pyrrol-1-yl]methyl]-3-methylbenzonitrile

4-[[2-[1-(ethylamino)ethyl]pyrrol-1-yl]methyl]-3-methylbenzonitrile (PubChem CID 114485043) has the molecular formula C17H21N3 and a molecular weight of 267.38 g/mol. Its IUPAC name is 4-[[2-[1-(ethylamino)ethyl]pyrrol-1-yl]methyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[[2-[1-(ethylamino)ethyl]pyrrol-1-yl]methyl]-3-methylbenzonitrile
PubChem CID114485043
Molecular FormulaC17H21N3
Molecular Weight267.38 g/mol
Exact Mass267.17
IUPAC Name4-[[2-[1-(ethylamino)ethyl]pyrrol-1-yl]methyl]-3-methylbenzonitrile
SMILESCCNC(C)c1cccn1Cc1ccc(C#N)cc1C
InChIInChI=1S/C17H21N3/c1-4-19-14(3)17-6-5-9-20(17)12-16-8-7-15(11-18)10-13(16)2/h5-10,14,19H,4,12H2,1-3H3
InChIKeyYHFCIXSYYDRDFQ-UHFFFAOYSA-N
XLogP3.39
TPSA40.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.38
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[2-(2-aminopropyl)pyrrol-1-yl]methyl]-3-methylbenzonitrile
CID 114485920
3-[[2-[1-(propylamino)ethyl]pyrrol-1-yl]methyl]benzonitrile
CID 79102578
4-[(3-amino-2-oxo-1-pyridinyl)methyl]-3-methylbenzonitrile
CID 114480892
4-[[3-[1-(ethylamino)propyl]pyrrol-1-yl]methyl]-3-methylbenzonitrile
CID 114485050
4-[(3-bromo-2-oxo-1-pyridinyl)methyl]-3-methylbenzonitrile
CID 114761409
3-methyl-4-[(2-propan-2-ylimidazol-1-yl)methyl]benzonitrile
CID 114481345
1-[1-[(4-bromophenyl)methyl]pyrrol-2-yl]-N-ethylethanamine
CID 79102060
N-ethyl-1-[1-[(5-ethylthiophen-2-yl)methyl]pyrrol-2-yl]ethanamine
CID 79102565
3-methyl-4-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]benzonitrile
CID 104930148
4-fluoro-2-[[2-[1-(methylamino)ethyl]pyrrol-1-yl]methyl]benzonitrile
CID 107906688
4-[(but-3-yn-2-ylamino)methyl]-3-methylbenzonitrile
CID 114480876
4-[(1-hydroxypropan-2-ylamino)methyl]-3-methylbenzonitrile
CID 114479854

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[1-(ethylamino)ethyl]pyrrol-1-yl]methyl]-3-methylbenzonitrile?
The IUPAC name of 4-[[2-[1-(ethylamino)ethyl]pyrrol-1-yl]methyl]-3-methylbenzonitrile (CID 114485043) is 4-[[2-[1-(ethylamino)ethyl]pyrrol-1-yl]methyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[[2-[1-(ethylamino)ethyl]pyrrol-1-yl]methyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[[2-[1-(ethylamino)ethyl]pyrrol-1-yl]methyl]-3-methylbenzonitrile is CCNC(C)c1cccn1Cc1ccc(C#N)cc1C.
What is the InChIKey of 4-[[2-[1-(ethylamino)ethyl]pyrrol-1-yl]methyl]-3-methylbenzonitrile?
The InChIKey is YHFCIXSYYDRDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3/c1-4-19-14(3)17-6-5-9-20(17)12-16-8-7-15(11-18)10-13(16)2/h5-10,14,19H,4,12H2,1-3H3.
What are the key properties of 4-[[2-[1-(ethylamino)ethyl]pyrrol-1-yl]methyl]-3-methylbenzonitrile?
4-[[2-[1-(ethylamino)ethyl]pyrrol-1-yl]methyl]-3-methylbenzonitrile has a molecular weight of 267.38 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[1-(ethylamino)ethyl]pyrrol-1-yl]methyl]-3-methylbenzonitrile is sourced from PubChem (CID 114485043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).