4-amino-5-(2-methylpropyl)-1-pentylpyrrole-2-carbonitrile

C14H23N3 — CID 100767517

IUPAC4-amino-5-(2-methylpropyl)-1-pentylpyrrole-2-carbonitrile
SMILESCCCCCn1c(C#N)cc(N)c1CC(C)C
InChIInChI=1S/C14H23N3/c1-4-5-6-7-17-12(10-15)9-13(16)14(17)8-11(2)3/h9,11H,4-8,16H2,1-3H3
InChIKeyLBAYEVCGYJMSHN-UHFFFAOYSA-N
MW233.36 g/mol
LogP3.33
Rot. Bonds6

About 4-amino-5-(2-methylpropyl)-1-pentylpyrrole-2-carbonitrile

4-amino-5-(2-methylpropyl)-1-pentylpyrrole-2-carbonitrile (PubChem CID 100767517) has the molecular formula C14H23N3 and a molecular weight of 233.36 g/mol. Its IUPAC name is 4-amino-5-(2-methylpropyl)-1-pentylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-amino-5-(2-methylpropyl)-1-pentylpyrrole-2-carbonitrile
PubChem CID100767517
Molecular FormulaC14H23N3
Molecular Weight233.36 g/mol
Exact Mass233.19
IUPAC Name4-amino-5-(2-methylpropyl)-1-pentylpyrrole-2-carbonitrile
SMILESCCCCCn1c(C#N)cc(N)c1CC(C)C
InChIInChI=1S/C14H23N3/c1-4-5-6-7-17-12(10-15)9-13(16)14(17)8-11(2)3/h9,11H,4-8,16H2,1-3H3
InChIKeyLBAYEVCGYJMSHN-UHFFFAOYSA-N
XLogP3.33
TPSA54.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.36
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(2-methylpropyl)-1-pentylpyrrole-2-carbonitrile?
The IUPAC name of 4-amino-5-(2-methylpropyl)-1-pentylpyrrole-2-carbonitrile (CID 100767517) is 4-amino-5-(2-methylpropyl)-1-pentylpyrrole-2-carbonitrile.
What is the SMILES notation for 4-amino-5-(2-methylpropyl)-1-pentylpyrrole-2-carbonitrile?
The canonical SMILES for 4-amino-5-(2-methylpropyl)-1-pentylpyrrole-2-carbonitrile is CCCCCn1c(C#N)cc(N)c1CC(C)C.
What is the InChIKey of 4-amino-5-(2-methylpropyl)-1-pentylpyrrole-2-carbonitrile?
The InChIKey is LBAYEVCGYJMSHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3/c1-4-5-6-7-17-12(10-15)9-13(16)14(17)8-11(2)3/h9,11H,4-8,16H2,1-3H3.
What are the key properties of 4-amino-5-(2-methylpropyl)-1-pentylpyrrole-2-carbonitrile?
4-amino-5-(2-methylpropyl)-1-pentylpyrrole-2-carbonitrile has a molecular weight of 233.36 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(2-methylpropyl)-1-pentylpyrrole-2-carbonitrile is sourced from PubChem (CID 100767517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).