3-[[2-[1-(propylamino)ethyl]pyrrol-1-yl]methyl]benzonitrile

C17H21N3 — CID 79102578

IUPAC3-[[2-[1-(propylamino)ethyl]pyrrol-1-yl]methyl]benzonitrile
SMILESCCCNC(C)c1cccn1Cc1cccc(C#N)c1
InChIInChI=1S/C17H21N3/c1-3-9-19-14(2)17-8-5-10-20(17)13-16-7-4-6-15(11-16)12-18/h4-8,10-11,14,19H,3,9,13H2,1-2H3
InChIKeyWDPZYZALVJVXLZ-UHFFFAOYSA-N
MW267.38 g/mol
LogP3.47
Rot. Bonds6

About 3-[[2-[1-(propylamino)ethyl]pyrrol-1-yl]methyl]benzonitrile

3-[[2-[1-(propylamino)ethyl]pyrrol-1-yl]methyl]benzonitrile (PubChem CID 79102578) has the molecular formula C17H21N3 and a molecular weight of 267.38 g/mol. Its IUPAC name is 3-[[2-[1-(propylamino)ethyl]pyrrol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[2-[1-(propylamino)ethyl]pyrrol-1-yl]methyl]benzonitrile
PubChem CID79102578
Molecular FormulaC17H21N3
Molecular Weight267.38 g/mol
Exact Mass267.17
IUPAC Name3-[[2-[1-(propylamino)ethyl]pyrrol-1-yl]methyl]benzonitrile
SMILESCCCNC(C)c1cccn1Cc1cccc(C#N)c1
InChIInChI=1S/C17H21N3/c1-3-9-19-14(2)17-8-5-10-20(17)13-16-7-4-6-15(11-16)12-18/h4-8,10-11,14,19H,3,9,13H2,1-2H3
InChIKeyWDPZYZALVJVXLZ-UHFFFAOYSA-N
XLogP3.47
TPSA40.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.38
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-(methylaminomethyl)pyrrol-1-yl]methyl]benzonitrile
CID 66402324
4-[[2-[1-(ethylamino)ethyl]pyrrol-1-yl]methyl]-3-methylbenzonitrile
CID 114485043
N-[1-[1-[(3-methylimidazol-4-yl)methyl]pyrrol-2-yl]ethyl]propan-1-amine
CID 79101579
3-[[2-(aminomethyl)pyrrol-1-yl]methyl]benzonitrile
CID 66407949
N-[1-(1-decylpyrrol-2-yl)ethyl]propan-1-amine
CID 79108703
N-ethyl-1-[1-[(3-nitrophenyl)methyl]pyrrol-2-yl]ethanamine
CID 79102455
N-[1-[1-(2-methoxyethyl)pyrrol-2-yl]ethyl]propan-1-amine
CID 79102768
1-[(3-cyanophenyl)methyl]-2-oxopyridine-3-carbonitrile
CID 103893869
N-[1-[1-[(2-fluoro-3-methoxyphenyl)methyl]pyrrol-2-yl]ethyl]propan-1-amine
CID 104792966
3-[(2-oxo-3-pentoxy-1-pyridinyl)methyl]benzonitrile
CID 82150610
1-[(3-cyanophenyl)methyl]-2-propan-2-ylpyrrole-3-carboxylic acid
CID 84756083
3-[2-(propan-2-ylamino)ethyl]benzonitrile
CID 64865789

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[1-(propylamino)ethyl]pyrrol-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[2-[1-(propylamino)ethyl]pyrrol-1-yl]methyl]benzonitrile (CID 79102578) is 3-[[2-[1-(propylamino)ethyl]pyrrol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[2-[1-(propylamino)ethyl]pyrrol-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[2-[1-(propylamino)ethyl]pyrrol-1-yl]methyl]benzonitrile is CCCNC(C)c1cccn1Cc1cccc(C#N)c1.
What is the InChIKey of 3-[[2-[1-(propylamino)ethyl]pyrrol-1-yl]methyl]benzonitrile?
The InChIKey is WDPZYZALVJVXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3/c1-3-9-19-14(2)17-8-5-10-20(17)13-16-7-4-6-15(11-16)12-18/h4-8,10-11,14,19H,3,9,13H2,1-2H3.
What are the key properties of 3-[[2-[1-(propylamino)ethyl]pyrrol-1-yl]methyl]benzonitrile?
3-[[2-[1-(propylamino)ethyl]pyrrol-1-yl]methyl]benzonitrile has a molecular weight of 267.38 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[1-(propylamino)ethyl]pyrrol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 79102578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).