4-amino-5-(azepan-1-yl)-1-(2-methylpropyl)pyrrole-2-carbonitrile

C15H24N4 — CID 100772073

IUPAC4-amino-5-(azepan-1-yl)-1-(2-methylpropyl)pyrrole-2-carbonitrile
SMILESCC(C)Cn1c(C#N)cc(N)c1N1CCCCCC1
InChIInChI=1S/C15H24N4/c1-12(2)11-19-13(10-16)9-14(17)15(19)18-7-5-3-4-6-8-18/h9,12H,3-8,11,17H2,1-2H3
InChIKeyOOUORSYXSOJWJB-UHFFFAOYSA-N
MW260.38 g/mol
LogP2.98
Rot. Bonds3

About 4-amino-5-(azepan-1-yl)-1-(2-methylpropyl)pyrrole-2-carbonitrile

4-amino-5-(azepan-1-yl)-1-(2-methylpropyl)pyrrole-2-carbonitrile (PubChem CID 100772073) has the molecular formula C15H24N4 and a molecular weight of 260.38 g/mol. Its IUPAC name is 4-amino-5-(azepan-1-yl)-1-(2-methylpropyl)pyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-amino-5-(azepan-1-yl)-1-(2-methylpropyl)pyrrole-2-carbonitrile
PubChem CID100772073
Molecular FormulaC15H24N4
Molecular Weight260.38 g/mol
Exact Mass260.20
IUPAC Name4-amino-5-(azepan-1-yl)-1-(2-methylpropyl)pyrrole-2-carbonitrile
SMILESCC(C)Cn1c(C#N)cc(N)c1N1CCCCCC1
InChIInChI=1S/C15H24N4/c1-12(2)11-19-13(10-16)9-14(17)15(19)18-7-5-3-4-6-8-18/h9,12H,3-8,11,17H2,1-2H3
InChIKeyOOUORSYXSOJWJB-UHFFFAOYSA-N
XLogP2.98
TPSA57.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-5-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-1-(2-methylpropyl)pyrrole-2-carbonitrile
CID 100770956
4-amino-5-[(3S)-3-methylpiperidin-1-yl]-1-propylpyrrole-2-carbonitrile
CID 125062370
4-amino-1-ethyl-5-[4-(4-fluorophenyl)piperazin-1-yl]pyrrole-2-carbonitrile
CID 100771687
4-amino-5-(4-ethylpiperazin-1-yl)-1-propan-2-ylpyrrole-2-carbonitrile
CID 100771443
4-amino-5-[(3R)-3-methylpiperidin-1-yl]-1-prop-2-enylpyrrole-2-carbonitrile
CID 100770639
4-amino-1-benzyl-5-(3-methylpiperidin-1-yl)pyrrole-2-carbonitrile
CID 133168370
4-amino-5-[(3S)-3-methylpiperidin-1-yl]-1-(naphthalen-1-ylmethyl)pyrrole-2-carbonitrile
CID 100770745
4-amino-1-methyl-5-morpholin-4-ylpyrrole-2-carbonitrile
CID 100771213
4-amino-1-[(1-methylimidazol-2-yl)methyl]-5-(4-methylpiperidin-1-yl)pyrrole-2-carbonitrile
CID 100770819
4-amino-5-(2-methyl-5-propan-2-ylphenoxy)-1-(2-methylpropyl)pyrrole-2-carbonitrile
CID 100774919
4-amino-5-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-1-[[(2R)-oxolan-2-yl]methyl]pyrrole-2-carbonitrile
CID 125062428
4-amino-5-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrole-2-carbonitrile
CID 100771891

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(azepan-1-yl)-1-(2-methylpropyl)pyrrole-2-carbonitrile?
The IUPAC name of 4-amino-5-(azepan-1-yl)-1-(2-methylpropyl)pyrrole-2-carbonitrile (CID 100772073) is 4-amino-5-(azepan-1-yl)-1-(2-methylpropyl)pyrrole-2-carbonitrile.
What is the SMILES notation for 4-amino-5-(azepan-1-yl)-1-(2-methylpropyl)pyrrole-2-carbonitrile?
The canonical SMILES for 4-amino-5-(azepan-1-yl)-1-(2-methylpropyl)pyrrole-2-carbonitrile is CC(C)Cn1c(C#N)cc(N)c1N1CCCCCC1.
What is the InChIKey of 4-amino-5-(azepan-1-yl)-1-(2-methylpropyl)pyrrole-2-carbonitrile?
The InChIKey is OOUORSYXSOJWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4/c1-12(2)11-19-13(10-16)9-14(17)15(19)18-7-5-3-4-6-8-18/h9,12H,3-8,11,17H2,1-2H3.
What are the key properties of 4-amino-5-(azepan-1-yl)-1-(2-methylpropyl)pyrrole-2-carbonitrile?
4-amino-5-(azepan-1-yl)-1-(2-methylpropyl)pyrrole-2-carbonitrile has a molecular weight of 260.38 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(azepan-1-yl)-1-(2-methylpropyl)pyrrole-2-carbonitrile is sourced from PubChem (CID 100772073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).