3-(2,5-diaminophenyl)-2-methyl-2-(1H-pyrrol-2-yl)propanenitrile

C14H16N4 — CID 91097264

IUPAC3-(2,5-diaminophenyl)-2-methyl-2-(1H-pyrrol-2-yl)propanenitrile
SMILESCC(C#N)(Cc1cc(N)ccc1N)c1ccc[nH]1
InChIInChI=1S/C14H16N4/c1-14(9-15,13-3-2-6-18-13)8-10-7-11(16)4-5-12(10)17/h2-7,18H,8,16-17H2,1H3
InChIKeyKYGSVTIQQGUZMS-UHFFFAOYSA-N
MW240.31 g/mol
LogP2.20
Rot. Bonds3

About 3-(2,5-diaminophenyl)-2-methyl-2-(1H-pyrrol-2-yl)propanenitrile

3-(2,5-diaminophenyl)-2-methyl-2-(1H-pyrrol-2-yl)propanenitrile (PubChem CID 91097264) has the molecular formula C14H16N4 and a molecular weight of 240.31 g/mol. Its IUPAC name is 3-(2,5-diaminophenyl)-2-methyl-2-(1H-pyrrol-2-yl)propanenitrile.

Molecular Properties

Compound Name3-(2,5-diaminophenyl)-2-methyl-2-(1H-pyrrol-2-yl)propanenitrile
PubChem CID91097264
Molecular FormulaC14H16N4
Molecular Weight240.31 g/mol
Exact Mass240.14
IUPAC Name3-(2,5-diaminophenyl)-2-methyl-2-(1H-pyrrol-2-yl)propanenitrile
SMILESCC(C#N)(Cc1cc(N)ccc1N)c1ccc[nH]1
InChIInChI=1S/C14H16N4/c1-14(9-15,13-3-2-6-18-13)8-10-7-11(16)4-5-12(10)17/h2-7,18H,8,16-17H2,1H3
InChIKeyKYGSVTIQQGUZMS-UHFFFAOYSA-N
XLogP2.20
TPSA91.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-3-(1H-pyrrol-2-yl)propanenitrile
CID 116927654
N-[(2,5-diaminophenyl)methyl]-N-[(2-methylpropan-2-yl)oxy]formamide
CID 175183567
2-methyl-2-(1H-pyrrol-2-yl)propane-1-thiol
CID 116866465
3,3-difluoro-3-(1H-pyrrol-2-yl)propanenitrile
CID 116840739
4-chloro-1-N-[2-methyl-2-(1H-pyrrol-2-yl)propyl]benzene-1,2-diamine
CID 115125277
2-(2-amino-5-methylphenyl)-2-methylbutanenitrile
CID 130133778
2-[2-(2-methylphenyl)ethyl]benzene-1,4-diamine
CID 175547385
2-[(2-methylphenyl)methyl]benzene-1,4-diamine
CID 59646170
2-(azepan-1-yl)-2-methyl-3-(1H-pyrrol-2-yl)propanenitrile
CID 84751682
5-methyl-5-(1H-pyrrol-2-yl)oct-7-enoic acid
CID 91393083
2-(2-amino-5-tert-butylsulfanylphenyl)acetonitrile
CID 102625033
2-[(2-aminoanilino)methyl]benzene-1,4-diamine
CID 22662379

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-diaminophenyl)-2-methyl-2-(1H-pyrrol-2-yl)propanenitrile?
The IUPAC name of 3-(2,5-diaminophenyl)-2-methyl-2-(1H-pyrrol-2-yl)propanenitrile (CID 91097264) is 3-(2,5-diaminophenyl)-2-methyl-2-(1H-pyrrol-2-yl)propanenitrile.
What is the SMILES notation for 3-(2,5-diaminophenyl)-2-methyl-2-(1H-pyrrol-2-yl)propanenitrile?
The canonical SMILES for 3-(2,5-diaminophenyl)-2-methyl-2-(1H-pyrrol-2-yl)propanenitrile is CC(C#N)(Cc1cc(N)ccc1N)c1ccc[nH]1.
What is the InChIKey of 3-(2,5-diaminophenyl)-2-methyl-2-(1H-pyrrol-2-yl)propanenitrile?
The InChIKey is KYGSVTIQQGUZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4/c1-14(9-15,13-3-2-6-18-13)8-10-7-11(16)4-5-12(10)17/h2-7,18H,8,16-17H2,1H3.
What are the key properties of 3-(2,5-diaminophenyl)-2-methyl-2-(1H-pyrrol-2-yl)propanenitrile?
3-(2,5-diaminophenyl)-2-methyl-2-(1H-pyrrol-2-yl)propanenitrile has a molecular weight of 240.31 g/mol, XLogP of 2.20, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-diaminophenyl)-2-methyl-2-(1H-pyrrol-2-yl)propanenitrile is sourced from PubChem (CID 91097264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).