4-amino-1-benzyl-5-(2-methoxyethoxy)pyrrole-2-carbonitrile

C15H17N3O2 — CID 100772785

IUPAC4-amino-1-benzyl-5-(2-methoxyethoxy)pyrrole-2-carbonitrile
SMILESCOCCOc1c(N)cc(C#N)n1Cc1ccccc1
InChIInChI=1S/C15H17N3O2/c1-19-7-8-20-15-14(17)9-13(10-16)18(15)11-12-5-3-2-4-6-12/h2-6,9H,7-8,11,17H2,1H3
InChIKeyRWTMJDNDLFKBQO-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.02
Rot. Bonds6

About 4-amino-1-benzyl-5-(2-methoxyethoxy)pyrrole-2-carbonitrile

4-amino-1-benzyl-5-(2-methoxyethoxy)pyrrole-2-carbonitrile (PubChem CID 100772785) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is 4-amino-1-benzyl-5-(2-methoxyethoxy)pyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-amino-1-benzyl-5-(2-methoxyethoxy)pyrrole-2-carbonitrile
PubChem CID100772785
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name4-amino-1-benzyl-5-(2-methoxyethoxy)pyrrole-2-carbonitrile
SMILESCOCCOc1c(N)cc(C#N)n1Cc1ccccc1
InChIInChI=1S/C15H17N3O2/c1-19-7-8-20-15-14(17)9-13(10-16)18(15)11-12-5-3-2-4-6-12/h2-6,9H,7-8,11,17H2,1H3
InChIKeyRWTMJDNDLFKBQO-UHFFFAOYSA-N
XLogP2.02
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.02
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-benzyl-5-[(2-methylpropan-2-yl)oxy]pyrrole-2-carbonitrile
CID 100772693
4-amino-5-(2-methoxyethoxy)-1-prop-2-enylpyrrole-2-carbonitrile
CID 100772772
4-amino-1-benzyl-5-(4-methylphenoxy)pyrrole-2-carbonitrile
CID 100773692
4-amino-5-(2-methoxyphenoxy)-1-[(4-methylphenyl)methyl]pyrrole-2-carbonitrile
CID 100774276
4-amino-5-[(2S)-1-methoxypropan-2-yl]oxy-1-[(3-methylphenyl)methyl]pyrrole-2-carbonitrile
CID 100773053
4-amino-1-[(2R)-butan-2-yl]-5-(2-methoxyethoxy)pyrrole-2-carbonitrile
CID 100772757
4-amino-1-[(2-fluorophenyl)methyl]-5-(3-methoxy-3-methylbutoxy)pyrrole-2-carbonitrile
CID 100773241
4-amino-5-(2-ethoxyethoxy)-1-propylpyrrole-2-carbonitrile
CID 100772841
4-amino-1-[(4-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxy]pyrrole-2-carbonitrile
CID 100772722
4-amino-1-[(3-fluorophenyl)methyl]-5-(3-methoxyphenoxy)pyrrole-2-carbonitrile
CID 100774427
methyl 4-[3-amino-1-[(4-chlorophenyl)methyl]-5-cyanopyrrol-2-yl]oxybenzoate
CID 100775050
4-amino-1-(2-methoxyethyl)-5-(4-methoxyphenoxy)pyrrole-2-carbonitrile
CID 100774574

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-benzyl-5-(2-methoxyethoxy)pyrrole-2-carbonitrile?
The IUPAC name of 4-amino-1-benzyl-5-(2-methoxyethoxy)pyrrole-2-carbonitrile (CID 100772785) is 4-amino-1-benzyl-5-(2-methoxyethoxy)pyrrole-2-carbonitrile.
What is the SMILES notation for 4-amino-1-benzyl-5-(2-methoxyethoxy)pyrrole-2-carbonitrile?
The canonical SMILES for 4-amino-1-benzyl-5-(2-methoxyethoxy)pyrrole-2-carbonitrile is COCCOc1c(N)cc(C#N)n1Cc1ccccc1.
What is the InChIKey of 4-amino-1-benzyl-5-(2-methoxyethoxy)pyrrole-2-carbonitrile?
The InChIKey is RWTMJDNDLFKBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-19-7-8-20-15-14(17)9-13(10-16)18(15)11-12-5-3-2-4-6-12/h2-6,9H,7-8,11,17H2,1H3.
What are the key properties of 4-amino-1-benzyl-5-(2-methoxyethoxy)pyrrole-2-carbonitrile?
4-amino-1-benzyl-5-(2-methoxyethoxy)pyrrole-2-carbonitrile has a molecular weight of 271.32 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-benzyl-5-(2-methoxyethoxy)pyrrole-2-carbonitrile is sourced from PubChem (CID 100772785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).