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

C16H19N3 — CID 114485920

IUPAC4-[[2-(2-aminopropyl)pyrrol-1-yl]methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1Cn1cccc1CC(C)N
InChIInChI=1S/C16H19N3/c1-12-8-14(10-17)5-6-15(12)11-19-7-3-4-16(19)9-13(2)18/h3-8,13H,9,11,18H2,1-2H3
InChIKeyASKVYQFFBLQLHD-UHFFFAOYSA-N
MW253.35 g/mol
LogP2.61
Rot. Bonds4

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

4-[[2-(2-aminopropyl)pyrrol-1-yl]methyl]-3-methylbenzonitrile (PubChem CID 114485920) has the molecular formula C16H19N3 and a molecular weight of 253.35 g/mol. Its IUPAC name is 4-[[2-(2-aminopropyl)pyrrol-1-yl]methyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[[2-(2-aminopropyl)pyrrol-1-yl]methyl]-3-methylbenzonitrile
PubChem CID114485920
Molecular FormulaC16H19N3
Molecular Weight253.35 g/mol
Exact Mass253.16
IUPAC Name4-[[2-(2-aminopropyl)pyrrol-1-yl]methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1Cn1cccc1CC(C)N
InChIInChI=1S/C16H19N3/c1-12-8-14(10-17)5-6-15(12)11-19-7-3-4-16(19)9-13(2)18/h3-8,13H,9,11,18H2,1-2H3
InChIKeyASKVYQFFBLQLHD-UHFFFAOYSA-N
XLogP2.61
TPSA54.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3-amino-2-oxo-1-pyridinyl)methyl]-3-methylbenzonitrile
CID 114480892
4-[[2-[1-(ethylamino)ethyl]pyrrol-1-yl]methyl]-3-methylbenzonitrile
CID 114485043
4-[(3-bromo-2-oxo-1-pyridinyl)methyl]-3-methylbenzonitrile
CID 114761409
1-[1-[(3,4-dimethylphenyl)methyl]pyrrol-2-yl]propan-2-amine
CID 66404865
3-methyl-4-[(2-propan-2-ylimidazol-1-yl)methyl]benzonitrile
CID 114481345
4-[[3-(2-aminopropyl)phenoxy]methyl]-3-methylbenzonitrile
CID 114485078
4-[(6-aminoindol-1-yl)methyl]-3-methylbenzonitrile
CID 114480884
3-[(2R)-2-aminopropyl]benzonitrile
CID 130739273
4-fluoro-3-[[2-(methylaminomethyl)pyrrol-1-yl]methyl]benzonitrile
CID 66403489
4-[(6-bromoindol-1-yl)methyl]-3-methylbenzonitrile
CID 114485977
1-[1-[(2-fluoro-3-methoxyphenyl)methyl]pyrrol-2-yl]propan-2-amine
CID 104794838
4-[(2,4-dioxoimidazolidin-1-yl)methyl]-3-methylbenzonitrile
CID 114486009

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-aminopropyl)pyrrol-1-yl]methyl]-3-methylbenzonitrile?
The IUPAC name of 4-[[2-(2-aminopropyl)pyrrol-1-yl]methyl]-3-methylbenzonitrile (CID 114485920) is 4-[[2-(2-aminopropyl)pyrrol-1-yl]methyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[[2-(2-aminopropyl)pyrrol-1-yl]methyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[[2-(2-aminopropyl)pyrrol-1-yl]methyl]-3-methylbenzonitrile is Cc1cc(C#N)ccc1Cn1cccc1CC(C)N.
What is the InChIKey of 4-[[2-(2-aminopropyl)pyrrol-1-yl]methyl]-3-methylbenzonitrile?
The InChIKey is ASKVYQFFBLQLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3/c1-12-8-14(10-17)5-6-15(12)11-19-7-3-4-16(19)9-13(2)18/h3-8,13H,9,11,18H2,1-2H3.
What are the key properties of 4-[[2-(2-aminopropyl)pyrrol-1-yl]methyl]-3-methylbenzonitrile?
4-[[2-(2-aminopropyl)pyrrol-1-yl]methyl]-3-methylbenzonitrile has a molecular weight of 253.35 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-aminopropyl)pyrrol-1-yl]methyl]-3-methylbenzonitrile is sourced from PubChem (CID 114485920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).