5-(aminomethyl)-3-(hydroxymethyl)-4-(2,3,4-trimethylphenyl)-1H-pyrrole-2-carbonitrile

C16H19N3O — CID 144808476

IUPAC5-(aminomethyl)-3-(hydroxymethyl)-4-(2,3,4-trimethylphenyl)-1H-pyrrole-2-carbonitrile
SMILESCc1ccc(-c2c(CN)[nH]c(C#N)c2CO)c(C)c1C
InChIInChI=1S/C16H19N3O/c1-9-4-5-12(11(3)10(9)2)16-13(8-20)14(6-17)19-15(16)7-18/h4-5,19-20H,7-8,18H2,1-3H3
InChIKeyMTTRADXOQRLCMK-UHFFFAOYSA-N
MW269.35 g/mol
LogP2.43
Rot. Bonds3

About 5-(aminomethyl)-3-(hydroxymethyl)-4-(2,3,4-trimethylphenyl)-1H-pyrrole-2-carbonitrile

5-(aminomethyl)-3-(hydroxymethyl)-4-(2,3,4-trimethylphenyl)-1H-pyrrole-2-carbonitrile (PubChem CID 144808476) has the molecular formula C16H19N3O and a molecular weight of 269.35 g/mol. Its IUPAC name is 5-(aminomethyl)-3-(hydroxymethyl)-4-(2,3,4-trimethylphenyl)-1H-pyrrole-2-carbonitrile.

Molecular Properties

Compound Name5-(aminomethyl)-3-(hydroxymethyl)-4-(2,3,4-trimethylphenyl)-1H-pyrrole-2-carbonitrile
PubChem CID144808476
Molecular FormulaC16H19N3O
Molecular Weight269.35 g/mol
Exact Mass269.15
IUPAC Name5-(aminomethyl)-3-(hydroxymethyl)-4-(2,3,4-trimethylphenyl)-1H-pyrrole-2-carbonitrile
SMILESCc1ccc(-c2c(CN)[nH]c(C#N)c2CO)c(C)c1C
InChIInChI=1S/C16H19N3O/c1-9-4-5-12(11(3)10(9)2)16-13(8-20)14(6-17)19-15(16)7-18/h4-5,19-20H,7-8,18H2,1-3H3
InChIKeyMTTRADXOQRLCMK-UHFFFAOYSA-N
XLogP2.43
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-3-(hydroxymethyl)-4-(2,3,4-trimethylphenyl)-1H-pyrrole-2-carbonitrile?
The IUPAC name of 5-(aminomethyl)-3-(hydroxymethyl)-4-(2,3,4-trimethylphenyl)-1H-pyrrole-2-carbonitrile (CID 144808476) is 5-(aminomethyl)-3-(hydroxymethyl)-4-(2,3,4-trimethylphenyl)-1H-pyrrole-2-carbonitrile.
What is the SMILES notation for 5-(aminomethyl)-3-(hydroxymethyl)-4-(2,3,4-trimethylphenyl)-1H-pyrrole-2-carbonitrile?
The canonical SMILES for 5-(aminomethyl)-3-(hydroxymethyl)-4-(2,3,4-trimethylphenyl)-1H-pyrrole-2-carbonitrile is Cc1ccc(-c2c(CN)[nH]c(C#N)c2CO)c(C)c1C.
What is the InChIKey of 5-(aminomethyl)-3-(hydroxymethyl)-4-(2,3,4-trimethylphenyl)-1H-pyrrole-2-carbonitrile?
The InChIKey is MTTRADXOQRLCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O/c1-9-4-5-12(11(3)10(9)2)16-13(8-20)14(6-17)19-15(16)7-18/h4-5,19-20H,7-8,18H2,1-3H3.
What are the key properties of 5-(aminomethyl)-3-(hydroxymethyl)-4-(2,3,4-trimethylphenyl)-1H-pyrrole-2-carbonitrile?
5-(aminomethyl)-3-(hydroxymethyl)-4-(2,3,4-trimethylphenyl)-1H-pyrrole-2-carbonitrile has a molecular weight of 269.35 g/mol, XLogP of 2.43, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-3-(hydroxymethyl)-4-(2,3,4-trimethylphenyl)-1H-pyrrole-2-carbonitrile is sourced from PubChem (CID 144808476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).