4-amino-1-(2-methoxyethyl)-5-[(3-methylphenyl)methyl]pyrrole-2-carbonitrile

C16H19N3O — CID 100767744

IUPAC4-amino-1-(2-methoxyethyl)-5-[(3-methylphenyl)methyl]pyrrole-2-carbonitrile
SMILESCOCCn1c(C#N)cc(N)c1Cc1cccc(C)c1
InChIInChI=1S/C16H19N3O/c1-12-4-3-5-13(8-12)9-16-15(18)10-14(11-17)19(16)6-7-20-2/h3-5,8,10H,6-7,9,18H2,1-2H3
InChIKeyHFRVJHKKAYASCV-UHFFFAOYSA-N
MW269.35 g/mol
LogP2.49
Rot. Bonds5

About 4-amino-1-(2-methoxyethyl)-5-[(3-methylphenyl)methyl]pyrrole-2-carbonitrile

4-amino-1-(2-methoxyethyl)-5-[(3-methylphenyl)methyl]pyrrole-2-carbonitrile (PubChem CID 100767744) has the molecular formula C16H19N3O and a molecular weight of 269.35 g/mol. Its IUPAC name is 4-amino-1-(2-methoxyethyl)-5-[(3-methylphenyl)methyl]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-amino-1-(2-methoxyethyl)-5-[(3-methylphenyl)methyl]pyrrole-2-carbonitrile
PubChem CID100767744
Molecular FormulaC16H19N3O
Molecular Weight269.35 g/mol
Exact Mass269.15
IUPAC Name4-amino-1-(2-methoxyethyl)-5-[(3-methylphenyl)methyl]pyrrole-2-carbonitrile
SMILESCOCCn1c(C#N)cc(N)c1Cc1cccc(C)c1
InChIInChI=1S/C16H19N3O/c1-12-4-3-5-13(8-12)9-16-15(18)10-14(11-17)19(16)6-7-20-2/h3-5,8,10H,6-7,9,18H2,1-2H3
InChIKeyHFRVJHKKAYASCV-UHFFFAOYSA-N
XLogP2.49
TPSA63.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-1,5-bis[(3-methylphenyl)methyl]pyrrole-2-carbonitrile
CID 100768333
4-amino-5-[(4-chlorophenyl)methyl]-1-(2-methoxyethyl)pyrrole-2-carbonitrile
CID 100767755
4-amino-5-[(3-chlorophenyl)methyl]-1-[2-(4-methylphenoxy)ethyl]pyrrole-2-carbonitrile
CID 100769736
4-amino-5-[(2S)-1-methoxypropan-2-yl]oxy-1-[(3-methylphenyl)methyl]pyrrole-2-carbonitrile
CID 100773053
4-amino-1-(2-methoxyethyl)-5-(4-methylphenoxy)pyrrole-2-carbonitrile
CID 100773744
4-amino-1-(2-methoxyethyl)-5-(4-methoxyphenoxy)pyrrole-2-carbonitrile
CID 100774574
4-amino-1-benzyl-5-(2-methoxyethoxy)pyrrole-2-carbonitrile
CID 100772785
[4-(2-methoxyethyl)-5-[2-(3-methylphenyl)ethyl]-1,2,4-triazol-3-yl]methanamine
CID 115943942
4-amino-1-butyl-5-(3-methylphenoxy)pyrrole-2-carbonitrile
CID 100773534
4-amino-1-[2-(4-methoxyphenoxy)ethyl]-5-(2-methylpropyl)pyrrole-2-carbonitrile
CID 100769894
5-amino-1,3-bis[(3-methylphenyl)methyl]pyrazole-4-carbonitrile
CID 100765635
4-amino-5-(4-benzylpiperazin-1-yl)-1-[(3-methylphenyl)methyl]pyrrole-2-carbonitrile
CID 100772006

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(2-methoxyethyl)-5-[(3-methylphenyl)methyl]pyrrole-2-carbonitrile?
The IUPAC name of 4-amino-1-(2-methoxyethyl)-5-[(3-methylphenyl)methyl]pyrrole-2-carbonitrile (CID 100767744) is 4-amino-1-(2-methoxyethyl)-5-[(3-methylphenyl)methyl]pyrrole-2-carbonitrile.
What is the SMILES notation for 4-amino-1-(2-methoxyethyl)-5-[(3-methylphenyl)methyl]pyrrole-2-carbonitrile?
The canonical SMILES for 4-amino-1-(2-methoxyethyl)-5-[(3-methylphenyl)methyl]pyrrole-2-carbonitrile is COCCn1c(C#N)cc(N)c1Cc1cccc(C)c1.
What is the InChIKey of 4-amino-1-(2-methoxyethyl)-5-[(3-methylphenyl)methyl]pyrrole-2-carbonitrile?
The InChIKey is HFRVJHKKAYASCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O/c1-12-4-3-5-13(8-12)9-16-15(18)10-14(11-17)19(16)6-7-20-2/h3-5,8,10H,6-7,9,18H2,1-2H3.
What are the key properties of 4-amino-1-(2-methoxyethyl)-5-[(3-methylphenyl)methyl]pyrrole-2-carbonitrile?
4-amino-1-(2-methoxyethyl)-5-[(3-methylphenyl)methyl]pyrrole-2-carbonitrile has a molecular weight of 269.35 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(2-methoxyethyl)-5-[(3-methylphenyl)methyl]pyrrole-2-carbonitrile is sourced from PubChem (CID 100767744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).