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

C19H17N3O — CID 100773692

IUPAC4-amino-1-benzyl-5-(4-methylphenoxy)pyrrole-2-carbonitrile
SMILESCc1ccc(Oc2c(N)cc(C#N)n2Cc2ccccc2)cc1
InChIInChI=1S/C19H17N3O/c1-14-7-9-17(10-8-14)23-19-18(21)11-16(12-20)22(19)13-15-5-3-2-4-6-15/h2-11H,13,21H2,1H3
InChIKeyQRQGPHNIYCMWTH-UHFFFAOYSA-N
MW303.37 g/mol
LogP4.09
Rot. Bonds4

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

4-amino-1-benzyl-5-(4-methylphenoxy)pyrrole-2-carbonitrile (PubChem CID 100773692) has the molecular formula C19H17N3O and a molecular weight of 303.37 g/mol. Its IUPAC name is 4-amino-1-benzyl-5-(4-methylphenoxy)pyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-amino-1-benzyl-5-(4-methylphenoxy)pyrrole-2-carbonitrile
PubChem CID100773692
Molecular FormulaC19H17N3O
Molecular Weight303.37 g/mol
Exact Mass303.14
IUPAC Name4-amino-1-benzyl-5-(4-methylphenoxy)pyrrole-2-carbonitrile
SMILESCc1ccc(Oc2c(N)cc(C#N)n2Cc2ccccc2)cc1
InChIInChI=1S/C19H17N3O/c1-14-7-9-17(10-8-14)23-19-18(21)11-16(12-20)22(19)13-15-5-3-2-4-6-15/h2-11H,13,21H2,1H3
InChIKeyQRQGPHNIYCMWTH-UHFFFAOYSA-N
XLogP4.09
TPSA63.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-5-(2-methoxyphenoxy)-1-[(4-methylphenyl)methyl]pyrrole-2-carbonitrile
CID 100774276
4-amino-1-benzyl-5-(3-chlorophenoxy)pyrrole-2-carbonitrile
CID 100773935
4-amino-1-(2-methoxyethyl)-5-(4-methylphenoxy)pyrrole-2-carbonitrile
CID 100773744
4-amino-1-benzyl-5-[(2-methylpropan-2-yl)oxy]pyrrole-2-carbonitrile
CID 100772693
4-amino-1-benzyl-5-(2-methoxyethoxy)pyrrole-2-carbonitrile
CID 100772785
4-amino-1-[(2,4-dichlorophenyl)methyl]-5-phenoxypyrrole-2-carbonitrile
CID 100773363
4-amino-1-butyl-5-phenoxypyrrole-2-carbonitrile
CID 100773287
methyl 4-[3-amino-1-[(4-chlorophenyl)methyl]-5-cyanopyrrol-2-yl]oxybenzoate
CID 100775050
4-amino-1-[(3-fluorophenyl)methyl]-5-(3-methoxyphenoxy)pyrrole-2-carbonitrile
CID 100774427
4-amino-1-ethyl-5-(4-fluorophenoxy)pyrrole-2-carbonitrile
CID 100774114
4-amino-1-butyl-5-(3-methylphenoxy)pyrrole-2-carbonitrile
CID 100773534
4-amino-5-[(2S)-1-methoxypropan-2-yl]oxy-1-[(3-methylphenyl)methyl]pyrrole-2-carbonitrile
CID 100773053

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-benzyl-5-(4-methylphenoxy)pyrrole-2-carbonitrile?
The IUPAC name of 4-amino-1-benzyl-5-(4-methylphenoxy)pyrrole-2-carbonitrile (CID 100773692) is 4-amino-1-benzyl-5-(4-methylphenoxy)pyrrole-2-carbonitrile.
What is the SMILES notation for 4-amino-1-benzyl-5-(4-methylphenoxy)pyrrole-2-carbonitrile?
The canonical SMILES for 4-amino-1-benzyl-5-(4-methylphenoxy)pyrrole-2-carbonitrile is Cc1ccc(Oc2c(N)cc(C#N)n2Cc2ccccc2)cc1.
What is the InChIKey of 4-amino-1-benzyl-5-(4-methylphenoxy)pyrrole-2-carbonitrile?
The InChIKey is QRQGPHNIYCMWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O/c1-14-7-9-17(10-8-14)23-19-18(21)11-16(12-20)22(19)13-15-5-3-2-4-6-15/h2-11H,13,21H2,1H3.
What are the key properties of 4-amino-1-benzyl-5-(4-methylphenoxy)pyrrole-2-carbonitrile?
4-amino-1-benzyl-5-(4-methylphenoxy)pyrrole-2-carbonitrile has a molecular weight of 303.37 g/mol, XLogP of 4.09, 4 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-(4-methylphenoxy)pyrrole-2-carbonitrile is sourced from PubChem (CID 100773692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).