4-[[2-(2-hydroxyethyl)pentylamino]methyl]-1-methylpyrrole-2-carbonitrile

C14H23N3O — CID 103527429

IUPAC4-[[2-(2-hydroxyethyl)pentylamino]methyl]-1-methylpyrrole-2-carbonitrile
SMILESCCCC(CCO)CNCc1cc(C#N)n(C)c1
InChIInChI=1S/C14H23N3O/c1-3-4-12(5-6-18)9-16-10-13-7-14(8-15)17(2)11-13/h7,11-12,16,18H,3-6,9-10H2,1-2H3
InChIKeyKOUYFBXHFICZSK-UHFFFAOYSA-N
MW249.36 g/mol
LogP1.79
Rot. Bonds8

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

4-[[2-(2-hydroxyethyl)pentylamino]methyl]-1-methylpyrrole-2-carbonitrile (PubChem CID 103527429) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is 4-[[2-(2-hydroxyethyl)pentylamino]methyl]-1-methylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[[2-(2-hydroxyethyl)pentylamino]methyl]-1-methylpyrrole-2-carbonitrile
PubChem CID103527429
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC Name4-[[2-(2-hydroxyethyl)pentylamino]methyl]-1-methylpyrrole-2-carbonitrile
SMILESCCCC(CCO)CNCc1cc(C#N)n(C)c1
InChIInChI=1S/C14H23N3O/c1-3-4-12(5-6-18)9-16-10-13-7-14(8-15)17(2)11-13/h7,11-12,16,18H,3-6,9-10H2,1-2H3
InChIKeyKOUYFBXHFICZSK-UHFFFAOYSA-N
XLogP1.79
TPSA60.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-ethylhexylamino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202587
4-[(2,2-dimethoxyethylamino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103203040
3-[[(1-propan-2-ylpyrazol-4-yl)methylamino]methyl]hexan-1-ol
CID 103707888
4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]-1-methylpyrrole-2-carbonitrile
CID 103203381
4-[(1,3-dihydroxypropan-2-ylamino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103203356
3-[[(4-methylphenyl)methylamino]methyl]hexan-1-ol
CID 103707783
4-[(2-bromoprop-2-enylamino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103203579
3-[[(1-ethylpyrazol-4-yl)methylamino]methyl]hexan-1-ol
CID 113244969
3-[[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methylamino]methyl]hexan-1-ol
CID 106114459
3-[(pyridin-4-ylmethylamino)methyl]hexan-1-ol
CID 111470632
1-methyl-4-[(2,2,2-trifluoroethylamino)methyl]pyrrole-2-carbonitrile
CID 103202437
3-[[(4-bromophenyl)methylamino]methyl]hexan-1-ol
CID 111470613

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-hydroxyethyl)pentylamino]methyl]-1-methylpyrrole-2-carbonitrile?
The IUPAC name of 4-[[2-(2-hydroxyethyl)pentylamino]methyl]-1-methylpyrrole-2-carbonitrile (CID 103527429) is 4-[[2-(2-hydroxyethyl)pentylamino]methyl]-1-methylpyrrole-2-carbonitrile.
What is the SMILES notation for 4-[[2-(2-hydroxyethyl)pentylamino]methyl]-1-methylpyrrole-2-carbonitrile?
The canonical SMILES for 4-[[2-(2-hydroxyethyl)pentylamino]methyl]-1-methylpyrrole-2-carbonitrile is CCCC(CCO)CNCc1cc(C#N)n(C)c1.
What is the InChIKey of 4-[[2-(2-hydroxyethyl)pentylamino]methyl]-1-methylpyrrole-2-carbonitrile?
The InChIKey is KOUYFBXHFICZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O/c1-3-4-12(5-6-18)9-16-10-13-7-14(8-15)17(2)11-13/h7,11-12,16,18H,3-6,9-10H2,1-2H3.
What are the key properties of 4-[[2-(2-hydroxyethyl)pentylamino]methyl]-1-methylpyrrole-2-carbonitrile?
4-[[2-(2-hydroxyethyl)pentylamino]methyl]-1-methylpyrrole-2-carbonitrile has a molecular weight of 249.36 g/mol, XLogP of 1.79, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-hydroxyethyl)pentylamino]methyl]-1-methylpyrrole-2-carbonitrile is sourced from PubChem (CID 103527429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).