4-amino-1-[(2R)-butan-2-yl]-5-(2-methoxyethoxy)pyrrole-2-carbonitrile

C12H19N3O2 — CID 100772757

IUPAC4-amino-1-[(2R)-butan-2-yl]-5-(2-methoxyethoxy)pyrrole-2-carbonitrile
SMILESCC[C@@H](C)n1c(C#N)cc(N)c1OCCOC
InChIInChI=1S/C12H19N3O2/c1-4-9(2)15-10(8-13)7-11(14)12(15)17-6-5-16-3/h7,9H,4-6,14H2,1-3H3/t9-/m1/s1
InChIKeyDILPPFBOWKBQQT-SECBINFHSA-N
MW237.30 g/mol
LogP1.94
Rot. Bonds6

About 4-amino-1-[(2R)-butan-2-yl]-5-(2-methoxyethoxy)pyrrole-2-carbonitrile

4-amino-1-[(2R)-butan-2-yl]-5-(2-methoxyethoxy)pyrrole-2-carbonitrile (PubChem CID 100772757) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 4-amino-1-[(2R)-butan-2-yl]-5-(2-methoxyethoxy)pyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-amino-1-[(2R)-butan-2-yl]-5-(2-methoxyethoxy)pyrrole-2-carbonitrile
PubChem CID100772757
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name4-amino-1-[(2R)-butan-2-yl]-5-(2-methoxyethoxy)pyrrole-2-carbonitrile
SMILESCC[C@@H](C)n1c(C#N)cc(N)c1OCCOC
InChIInChI=1S/C12H19N3O2/c1-4-9(2)15-10(8-13)7-11(14)12(15)17-6-5-16-3/h7,9H,4-6,14H2,1-3H3/t9-/m1/s1
InChIKeyDILPPFBOWKBQQT-SECBINFHSA-N
XLogP1.94
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-1-butan-2-yl-5-(3-methoxy-3-methylbutoxy)pyrrole-2-carbonitrile
CID 133168473
4-amino-1-butan-2-yl-5-[(2-methylpropan-2-yl)oxy]pyrrole-2-carbonitrile
CID 133168442
methyl 4-(3-amino-1-butan-2-yl-5-cyanopyrrol-2-yl)oxybenzoate
CID 133168503
4-amino-5-(2-methoxyethoxy)-1-prop-2-enylpyrrole-2-carbonitrile
CID 100772772
4-amino-1-benzyl-5-(2-methoxyethoxy)pyrrole-2-carbonitrile
CID 100772785
4-amino-1-propan-2-yl-5-propan-2-yloxypyrrole-2-carbonitrile
CID 100772555
4-amino-5-(1-methoxypropan-2-yloxy)-1-pentylpyrrole-2-carbonitrile
CID 133168457
4-amino-1-butan-2-yl-5-[(4-chlorophenyl)methyl]pyrrole-2-carbonitrile
CID 133168334
4-amino-1-[(2S)-butan-2-yl]-5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrrole-2-carbonitrile
CID 125062339
4-amino-5-(2-ethoxyethoxy)-1-propylpyrrole-2-carbonitrile
CID 100772841
4-amino-5-(2-methoxyphenoxy)-1-propan-2-ylpyrrole-2-carbonitrile
CID 100774221
4-amino-5-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-1-[(2S)-butan-2-yl]pyrrole-2-carbonitrile
CID 100771845

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R)-butan-2-yl]-5-(2-methoxyethoxy)pyrrole-2-carbonitrile?
The IUPAC name of 4-amino-1-[(2R)-butan-2-yl]-5-(2-methoxyethoxy)pyrrole-2-carbonitrile (CID 100772757) is 4-amino-1-[(2R)-butan-2-yl]-5-(2-methoxyethoxy)pyrrole-2-carbonitrile.
What is the SMILES notation for 4-amino-1-[(2R)-butan-2-yl]-5-(2-methoxyethoxy)pyrrole-2-carbonitrile?
The canonical SMILES for 4-amino-1-[(2R)-butan-2-yl]-5-(2-methoxyethoxy)pyrrole-2-carbonitrile is CC[C@@H](C)n1c(C#N)cc(N)c1OCCOC.
What is the InChIKey of 4-amino-1-[(2R)-butan-2-yl]-5-(2-methoxyethoxy)pyrrole-2-carbonitrile?
The InChIKey is DILPPFBOWKBQQT-SECBINFHSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-4-9(2)15-10(8-13)7-11(14)12(15)17-6-5-16-3/h7,9H,4-6,14H2,1-3H3/t9-/m1/s1.
What are the key properties of 4-amino-1-[(2R)-butan-2-yl]-5-(2-methoxyethoxy)pyrrole-2-carbonitrile?
4-amino-1-[(2R)-butan-2-yl]-5-(2-methoxyethoxy)pyrrole-2-carbonitrile has a molecular weight of 237.30 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R)-butan-2-yl]-5-(2-methoxyethoxy)pyrrole-2-carbonitrile is sourced from PubChem (CID 100772757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).