3-[4-[[[2-(hydroxymethyl)-2-methylcyclopentyl]amino]methyl]-N-methylanilino]propanenitrile

C18H27N3O — CID 111468795

IUPAC3-[4-[[[2-(hydroxymethyl)-2-methylcyclopentyl]amino]methyl]-N-methylanilino]propanenitrile
SMILESCN(CCC#N)c1ccc(CNC2CCCC2(C)CO)cc1
InChIInChI=1S/C18H27N3O/c1-18(14-22)10-3-5-17(18)20-13-15-6-8-16(9-7-15)21(2)12-4-11-19/h6-9,17,20,22H,3-5,10,12-14H2,1-2H3
InChIKeyQOCQSUBKRGUFPE-UHFFFAOYSA-N
MW301.43 g/mol
LogP2.68
Rot. Bonds7

About 3-[4-[[[2-(hydroxymethyl)-2-methylcyclopentyl]amino]methyl]-N-methylanilino]propanenitrile

3-[4-[[[2-(hydroxymethyl)-2-methylcyclopentyl]amino]methyl]-N-methylanilino]propanenitrile (PubChem CID 111468795) has the molecular formula C18H27N3O and a molecular weight of 301.43 g/mol. Its IUPAC name is 3-[4-[[[2-(hydroxymethyl)-2-methylcyclopentyl]amino]methyl]-N-methylanilino]propanenitrile.

Molecular Properties

Compound Name3-[4-[[[2-(hydroxymethyl)-2-methylcyclopentyl]amino]methyl]-N-methylanilino]propanenitrile
PubChem CID111468795
Molecular FormulaC18H27N3O
Molecular Weight301.43 g/mol
Exact Mass301.22
IUPAC Name3-[4-[[[2-(hydroxymethyl)-2-methylcyclopentyl]amino]methyl]-N-methylanilino]propanenitrile
SMILESCN(CCC#N)c1ccc(CNC2CCCC2(C)CO)cc1
InChIInChI=1S/C18H27N3O/c1-18(14-22)10-3-5-17(18)20-13-15-6-8-16(9-7-15)21(2)12-4-11-19/h6-9,17,20,22H,3-5,10,12-14H2,1-2H3
InChIKeyQOCQSUBKRGUFPE-UHFFFAOYSA-N
XLogP2.68
TPSA59.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

(R)-2-amino-3-(4-octylphenylamino)propan-1-ol
CID 45255203
3-Amino-4-(4-octylphenylamino)butan-1-ol
CID 45256386
2-(4-Dimethylamino-benzylamino)-ethanol
CID 411277
5-(4-Methylanilino)pentan-1-ol
CID 10511987
1-((4-(Dimethylamino)benzyl)amino)-2-pentanol
CID 407163
3-Fluoro-4-[(6-hydroxy-5-methylhexan-3-yl)amino]benzonitrile
CID 72116942
3-Fluoro-4-[(1-hydroxy-4-methylpentan-3-yl)amino]benzonitrile
CID 72120748
3,5-Difluoro-4-[[2-(hydroxymethyl)-2-methylcyclopentyl]amino]benzonitrile
CID 72120824
[1-[[[(1S)-1-[2-(dimethylamino)phenyl]ethyl]amino]methyl]cyclopropyl]methanol
CID 97160762
2-fluoro-6-[[(3S)-1-hydroxy-4-methylpentan-3-yl]amino]benzonitrile
CID 97574540
4-(4-Hydroxypentan-2-ylamino)benzonitrile
CID 104107153
4-[[1-(Hydroxymethyl)cyclobutyl]methylamino]benzonitrile
CID 117572173

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[[2-(hydroxymethyl)-2-methylcyclopentyl]amino]methyl]-N-methylanilino]propanenitrile?
The IUPAC name of 3-[4-[[[2-(hydroxymethyl)-2-methylcyclopentyl]amino]methyl]-N-methylanilino]propanenitrile (CID 111468795) is 3-[4-[[[2-(hydroxymethyl)-2-methylcyclopentyl]amino]methyl]-N-methylanilino]propanenitrile.
What is the SMILES notation for 3-[4-[[[2-(hydroxymethyl)-2-methylcyclopentyl]amino]methyl]-N-methylanilino]propanenitrile?
The canonical SMILES for 3-[4-[[[2-(hydroxymethyl)-2-methylcyclopentyl]amino]methyl]-N-methylanilino]propanenitrile is CN(CCC#N)c1ccc(CNC2CCCC2(C)CO)cc1.
What is the InChIKey of 3-[4-[[[2-(hydroxymethyl)-2-methylcyclopentyl]amino]methyl]-N-methylanilino]propanenitrile?
The InChIKey is QOCQSUBKRGUFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O/c1-18(14-22)10-3-5-17(18)20-13-15-6-8-16(9-7-15)21(2)12-4-11-19/h6-9,17,20,22H,3-5,10,12-14H2,1-2H3.
What are the key properties of 3-[4-[[[2-(hydroxymethyl)-2-methylcyclopentyl]amino]methyl]-N-methylanilino]propanenitrile?
3-[4-[[[2-(hydroxymethyl)-2-methylcyclopentyl]amino]methyl]-N-methylanilino]propanenitrile has a molecular weight of 301.43 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[[2-(hydroxymethyl)-2-methylcyclopentyl]amino]methyl]-N-methylanilino]propanenitrile is sourced from PubChem (CID 111468795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).