4-[(3-cyclopentylpropylamino)methyl]-1-methylpyrrole-2-carbonitrile

C15H23N3 — CID 103527016

IUPAC4-[(3-cyclopentylpropylamino)methyl]-1-methylpyrrole-2-carbonitrile
SMILESCn1cc(CNCCCC2CCCC2)cc1C#N
InChIInChI=1S/C15H23N3/c1-18-12-14(9-15(18)10-16)11-17-8-4-7-13-5-2-3-6-13/h9,12-13,17H,2-8,11H2,1H3
InChIKeyAAWBNFOGAQSPRB-UHFFFAOYSA-N
MW245.37 g/mol
LogP2.96
Rot. Bonds6

About 4-[(3-cyclopentylpropylamino)methyl]-1-methylpyrrole-2-carbonitrile

4-[(3-cyclopentylpropylamino)methyl]-1-methylpyrrole-2-carbonitrile (PubChem CID 103527016) has the molecular formula C15H23N3 and a molecular weight of 245.37 g/mol. Its IUPAC name is 4-[(3-cyclopentylpropylamino)methyl]-1-methylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[(3-cyclopentylpropylamino)methyl]-1-methylpyrrole-2-carbonitrile
PubChem CID103527016
Molecular FormulaC15H23N3
Molecular Weight245.37 g/mol
Exact Mass245.19
IUPAC Name4-[(3-cyclopentylpropylamino)methyl]-1-methylpyrrole-2-carbonitrile
SMILESCn1cc(CNCCCC2CCCC2)cc1C#N
InChIInChI=1S/C15H23N3/c1-18-12-14(9-15(18)10-16)11-17-8-4-7-13-5-2-3-6-13/h9,12-13,17H,2-8,11H2,1H3
InChIKeyAAWBNFOGAQSPRB-UHFFFAOYSA-N
XLogP2.96
TPSA40.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(cyclohexylmethylamino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202700
1-methyl-4-[(3-methylsulfinylpropylamino)methyl]pyrrole-2-carbonitrile
CID 103203608
4-[(2-methoxyethylamino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202449
4-[[(2-tert-butylcyclohexyl)amino]methyl]-1-methylpyrrole-2-carbonitrile
CID 103202738
1-methyl-4-[(2,2,2-trifluoroethylamino)methyl]pyrrole-2-carbonitrile
CID 103202437
1-methyl-4-[[(1-methylcyclopentyl)methylamino]methyl]pyrrole-2-carbonitrile
CID 103203301
5-[(3-cyclopentylpropylamino)methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 103625241
4-[(2,2-dimethoxyethylamino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103203040
4-[(2-bromoprop-2-enylamino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103203579
4-[[[1-(hydroxymethyl)cyclobutyl]amino]methyl]-1-methylpyrrole-2-carbonitrile
CID 103203633
1-methyl-4-[(thiophen-3-ylmethylamino)methyl]pyrrole-2-carbonitrile
CID 103203285
4-[(2-ethylhexylamino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202587

Frequently Asked Questions

What is the IUPAC name of 4-[(3-cyclopentylpropylamino)methyl]-1-methylpyrrole-2-carbonitrile?
The IUPAC name of 4-[(3-cyclopentylpropylamino)methyl]-1-methylpyrrole-2-carbonitrile (CID 103527016) is 4-[(3-cyclopentylpropylamino)methyl]-1-methylpyrrole-2-carbonitrile.
What is the SMILES notation for 4-[(3-cyclopentylpropylamino)methyl]-1-methylpyrrole-2-carbonitrile?
The canonical SMILES for 4-[(3-cyclopentylpropylamino)methyl]-1-methylpyrrole-2-carbonitrile is Cn1cc(CNCCCC2CCCC2)cc1C#N.
What is the InChIKey of 4-[(3-cyclopentylpropylamino)methyl]-1-methylpyrrole-2-carbonitrile?
The InChIKey is AAWBNFOGAQSPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3/c1-18-12-14(9-15(18)10-16)11-17-8-4-7-13-5-2-3-6-13/h9,12-13,17H,2-8,11H2,1H3.
What are the key properties of 4-[(3-cyclopentylpropylamino)methyl]-1-methylpyrrole-2-carbonitrile?
4-[(3-cyclopentylpropylamino)methyl]-1-methylpyrrole-2-carbonitrile has a molecular weight of 245.37 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-cyclopentylpropylamino)methyl]-1-methylpyrrole-2-carbonitrile is sourced from PubChem (CID 103527016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).