4-[(2-ethylhexylamino)methyl]-1-methylpyrrole-2-carbonitrile

C15H25N3 — CID 103202587

IUPAC4-[(2-ethylhexylamino)methyl]-1-methylpyrrole-2-carbonitrile
SMILESCCCCC(CC)CNCc1cc(C#N)n(C)c1
InChIInChI=1S/C15H25N3/c1-4-6-7-13(5-2)10-17-11-14-8-15(9-16)18(3)12-14/h8,12-13,17H,4-7,10-11H2,1-3H3
InChIKeyDNAFFZZKXQYSMB-UHFFFAOYSA-N
MW247.39 g/mol
LogP3.20
Rot. Bonds8

About 4-[(2-ethylhexylamino)methyl]-1-methylpyrrole-2-carbonitrile

4-[(2-ethylhexylamino)methyl]-1-methylpyrrole-2-carbonitrile (PubChem CID 103202587) has the molecular formula C15H25N3 and a molecular weight of 247.39 g/mol. Its IUPAC name is 4-[(2-ethylhexylamino)methyl]-1-methylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[(2-ethylhexylamino)methyl]-1-methylpyrrole-2-carbonitrile
PubChem CID103202587
Molecular FormulaC15H25N3
Molecular Weight247.39 g/mol
Exact Mass247.20
IUPAC Name4-[(2-ethylhexylamino)methyl]-1-methylpyrrole-2-carbonitrile
SMILESCCCCC(CC)CNCc1cc(C#N)n(C)c1
InChIInChI=1S/C15H25N3/c1-4-6-7-13(5-2)10-17-11-14-8-15(9-16)18(3)12-14/h8,12-13,17H,4-7,10-11H2,1-3H3
InChIKeyDNAFFZZKXQYSMB-UHFFFAOYSA-N
XLogP3.20
TPSA40.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.39
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[2-(2-hydroxyethyl)pentylamino]methyl]-1-methylpyrrole-2-carbonitrile
CID 103527429
4-[(2,2-dimethoxyethylamino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103203040
(2R)-N-benzyl-2-ethylhexan-1-amine
CID 11651454
1-methyl-4-[(2,2,2-trifluoroethylamino)methyl]pyrrole-2-carbonitrile
CID 103202437
4-[(2-methoxyethylamino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202449
4-[[(2-ethylphenyl)methylamino]methyl]-1-methylpyrrole-2-carbonitrile
CID 103203340
4-[[[2-(dimethylamino)-2-phenylethyl]amino]methyl]-1-methylpyrrole-2-carbonitrile
CID 103202564
4-[(2-bromoprop-2-enylamino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103203579
2,6-dibromo-4-[(2-ethylhexylamino)methyl]phenol
CID 103602726
1-methyl-4-[(3-methylsulfinylpropylamino)methyl]pyrrole-2-carbonitrile
CID 103203608
1-methyl-4-[(thiophen-3-ylmethylamino)methyl]pyrrole-2-carbonitrile
CID 103203285
4-[(3-cyclopentylpropylamino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103527016

Frequently Asked Questions

What is the IUPAC name of 4-[(2-ethylhexylamino)methyl]-1-methylpyrrole-2-carbonitrile?
The IUPAC name of 4-[(2-ethylhexylamino)methyl]-1-methylpyrrole-2-carbonitrile (CID 103202587) is 4-[(2-ethylhexylamino)methyl]-1-methylpyrrole-2-carbonitrile.
What is the SMILES notation for 4-[(2-ethylhexylamino)methyl]-1-methylpyrrole-2-carbonitrile?
The canonical SMILES for 4-[(2-ethylhexylamino)methyl]-1-methylpyrrole-2-carbonitrile is CCCCC(CC)CNCc1cc(C#N)n(C)c1.
What is the InChIKey of 4-[(2-ethylhexylamino)methyl]-1-methylpyrrole-2-carbonitrile?
The InChIKey is DNAFFZZKXQYSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3/c1-4-6-7-13(5-2)10-17-11-14-8-15(9-16)18(3)12-14/h8,12-13,17H,4-7,10-11H2,1-3H3.
What are the key properties of 4-[(2-ethylhexylamino)methyl]-1-methylpyrrole-2-carbonitrile?
4-[(2-ethylhexylamino)methyl]-1-methylpyrrole-2-carbonitrile has a molecular weight of 247.39 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethylhexylamino)methyl]-1-methylpyrrole-2-carbonitrile is sourced from PubChem (CID 103202587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).