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

C18H23N3 — CID 114485050

IUPAC4-[[3-[1-(ethylamino)propyl]pyrrol-1-yl]methyl]-3-methylbenzonitrile
SMILESCCNC(CC)c1ccn(Cc2ccc(C#N)cc2C)c1
InChIInChI=1S/C18H23N3/c1-4-18(20-5-2)17-8-9-21(13-17)12-16-7-6-15(11-19)10-14(16)3/h6-10,13,18,20H,4-5,12H2,1-3H3
InChIKeyUWWVUHJQEPCCDN-UHFFFAOYSA-N
MW281.40 g/mol
LogP3.78
Rot. Bonds6

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

4-[[3-[1-(ethylamino)propyl]pyrrol-1-yl]methyl]-3-methylbenzonitrile (PubChem CID 114485050) has the molecular formula C18H23N3 and a molecular weight of 281.40 g/mol. Its IUPAC name is 4-[[3-[1-(ethylamino)propyl]pyrrol-1-yl]methyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[[3-[1-(ethylamino)propyl]pyrrol-1-yl]methyl]-3-methylbenzonitrile
PubChem CID114485050
Molecular FormulaC18H23N3
Molecular Weight281.40 g/mol
Exact Mass281.19
IUPAC Name4-[[3-[1-(ethylamino)propyl]pyrrol-1-yl]methyl]-3-methylbenzonitrile
SMILESCCNC(CC)c1ccn(Cc2ccc(C#N)cc2C)c1
InChIInChI=1S/C18H23N3/c1-4-18(20-5-2)17-8-9-21(13-17)12-16-7-6-15(11-19)10-14(16)3/h6-10,13,18,20H,4-5,12H2,1-3H3
InChIKeyUWWVUHJQEPCCDN-UHFFFAOYSA-N
XLogP3.78
TPSA40.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]-N-ethylpropan-1-amine
CID 106865936
3-methyl-4-[[3-(2-methylpropanoyl)pyrrol-1-yl]methyl]benzonitrile
CID 114484990
4-[(3-formylpyrrol-1-yl)methyl]-3-methylbenzonitrile
CID 114484985
4-[[2-[1-(ethylamino)ethyl]pyrrol-1-yl]methyl]-3-methylbenzonitrile
CID 114485043
N-ethyl-1-[1-[(2-methoxy-5-methylphenyl)methyl]pyrrol-3-yl]propan-1-amine
CID 79109629
N-ethyl-1-[1-[(4-methoxyphenyl)methyl]pyrrol-3-yl]propan-1-amine
CID 79104817
N-ethyl-1-[1-(thiophen-2-ylmethyl)pyrrol-3-yl]propan-1-amine
CID 79105246
4-fluoro-3-[[3-[1-(methylamino)ethyl]pyrrol-1-yl]methyl]benzonitrile
CID 79099324
N-(cyanomethyl)-2-[3-[1-(ethylamino)propyl]pyrrol-1-yl]acetamide
CID 79104810
5-[3-[1-(ethylamino)propyl]pyrrol-1-yl]-2,2-dimethylpentanenitrile
CID 79105436
N-ethyl-1-[1-[(1-methyltriazol-4-yl)methyl]pyrrol-3-yl]propan-1-amine
CID 107045562
1-[1-[(4-fluoro-2-methylphenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine
CID 114346680

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[1-(ethylamino)propyl]pyrrol-1-yl]methyl]-3-methylbenzonitrile?
The IUPAC name of 4-[[3-[1-(ethylamino)propyl]pyrrol-1-yl]methyl]-3-methylbenzonitrile (CID 114485050) is 4-[[3-[1-(ethylamino)propyl]pyrrol-1-yl]methyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[[3-[1-(ethylamino)propyl]pyrrol-1-yl]methyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[[3-[1-(ethylamino)propyl]pyrrol-1-yl]methyl]-3-methylbenzonitrile is CCNC(CC)c1ccn(Cc2ccc(C#N)cc2C)c1.
What is the InChIKey of 4-[[3-[1-(ethylamino)propyl]pyrrol-1-yl]methyl]-3-methylbenzonitrile?
The InChIKey is UWWVUHJQEPCCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3/c1-4-18(20-5-2)17-8-9-21(13-17)12-16-7-6-15(11-19)10-14(16)3/h6-10,13,18,20H,4-5,12H2,1-3H3.
What are the key properties of 4-[[3-[1-(ethylamino)propyl]pyrrol-1-yl]methyl]-3-methylbenzonitrile?
4-[[3-[1-(ethylamino)propyl]pyrrol-1-yl]methyl]-3-methylbenzonitrile has a molecular weight of 281.40 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[1-(ethylamino)propyl]pyrrol-1-yl]methyl]-3-methylbenzonitrile is sourced from PubChem (CID 114485050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).