4-amino-1-benzyl-5-[(2-methylpropan-2-yl)oxy]pyrrole-2-carbonitrile

C16H19N3O — CID 100772693

IUPAC4-amino-1-benzyl-5-[(2-methylpropan-2-yl)oxy]pyrrole-2-carbonitrile
SMILESCC(C)(C)Oc1c(N)cc(C#N)n1Cc1ccccc1
InChIInChI=1S/C16H19N3O/c1-16(2,3)20-15-14(18)9-13(10-17)19(15)11-12-7-5-4-6-8-12/h4-9H,11,18H2,1-3H3
InChIKeyICSHOCZHSZEOMC-UHFFFAOYSA-N
MW269.35 g/mol
LogP3.17
Rot. Bonds3

About 4-amino-1-benzyl-5-[(2-methylpropan-2-yl)oxy]pyrrole-2-carbonitrile

4-amino-1-benzyl-5-[(2-methylpropan-2-yl)oxy]pyrrole-2-carbonitrile (PubChem CID 100772693) has the molecular formula C16H19N3O and a molecular weight of 269.35 g/mol. Its IUPAC name is 4-amino-1-benzyl-5-[(2-methylpropan-2-yl)oxy]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-amino-1-benzyl-5-[(2-methylpropan-2-yl)oxy]pyrrole-2-carbonitrile
PubChem CID100772693
Molecular FormulaC16H19N3O
Molecular Weight269.35 g/mol
Exact Mass269.15
IUPAC Name4-amino-1-benzyl-5-[(2-methylpropan-2-yl)oxy]pyrrole-2-carbonitrile
SMILESCC(C)(C)Oc1c(N)cc(C#N)n1Cc1ccccc1
InChIInChI=1S/C16H19N3O/c1-16(2,3)20-15-14(18)9-13(10-17)19(15)11-12-7-5-4-6-8-12/h4-9H,11,18H2,1-3H3
InChIKeyICSHOCZHSZEOMC-UHFFFAOYSA-N
XLogP3.17
TPSA63.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-1-[(4-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxy]pyrrole-2-carbonitrile
CID 100772722
4-amino-1-benzyl-5-(2-methoxyethoxy)pyrrole-2-carbonitrile
CID 100772785
4-amino-1-[(2,4-dichlorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxy]pyrrole-2-carbonitrile
CID 100772713
4-amino-1-benzyl-5-(4-methylphenoxy)pyrrole-2-carbonitrile
CID 100773692
4-amino-1-benzyl-5-(3-chlorophenoxy)pyrrole-2-carbonitrile
CID 100773935
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-butan-2-yl-5-[(2-methylpropan-2-yl)oxy]pyrrole-2-carbonitrile
CID 133168442
4-amino-1-[(3-fluorophenyl)methyl]-5-(3-methoxyphenoxy)pyrrole-2-carbonitrile
CID 100774427
4-amino-5-(4-benzylpiperazin-1-yl)-1-[(3-methylphenyl)methyl]pyrrole-2-carbonitrile
CID 100772006
4-amino-1-[(2,4-dichlorophenyl)methyl]-5-phenoxypyrrole-2-carbonitrile
CID 100773363
4-amino-1,5-bis[(3-methylphenyl)methyl]pyrrole-2-carbonitrile
CID 100768333

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-benzyl-5-[(2-methylpropan-2-yl)oxy]pyrrole-2-carbonitrile?
The IUPAC name of 4-amino-1-benzyl-5-[(2-methylpropan-2-yl)oxy]pyrrole-2-carbonitrile (CID 100772693) is 4-amino-1-benzyl-5-[(2-methylpropan-2-yl)oxy]pyrrole-2-carbonitrile.
What is the SMILES notation for 4-amino-1-benzyl-5-[(2-methylpropan-2-yl)oxy]pyrrole-2-carbonitrile?
The canonical SMILES for 4-amino-1-benzyl-5-[(2-methylpropan-2-yl)oxy]pyrrole-2-carbonitrile is CC(C)(C)Oc1c(N)cc(C#N)n1Cc1ccccc1.
What is the InChIKey of 4-amino-1-benzyl-5-[(2-methylpropan-2-yl)oxy]pyrrole-2-carbonitrile?
The InChIKey is ICSHOCZHSZEOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O/c1-16(2,3)20-15-14(18)9-13(10-17)19(15)11-12-7-5-4-6-8-12/h4-9H,11,18H2,1-3H3.
What are the key properties of 4-amino-1-benzyl-5-[(2-methylpropan-2-yl)oxy]pyrrole-2-carbonitrile?
4-amino-1-benzyl-5-[(2-methylpropan-2-yl)oxy]pyrrole-2-carbonitrile has a molecular weight of 269.35 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-benzyl-5-[(2-methylpropan-2-yl)oxy]pyrrole-2-carbonitrile is sourced from PubChem (CID 100772693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).