6-[3-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-2-(propylamino)hexanenitrile

C16H31N3O — CID 64599701

IUPAC6-[3-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-2-(propylamino)hexanenitrile
SMILESCCCNC(C)(C#N)CCCCN1CCC(COC)C1
InChIInChI=1S/C16H31N3O/c1-4-9-18-16(2,14-17)8-5-6-10-19-11-7-15(12-19)13-20-3/h15,18H,4-13H2,1-3H3
InChIKeyFRAODKUVSQSZHD-UHFFFAOYSA-N
MW281.44 g/mol
LogP2.41
Rot. Bonds10

About 6-[3-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-2-(propylamino)hexanenitrile

6-[3-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-2-(propylamino)hexanenitrile (PubChem CID 64599701) has the molecular formula C16H31N3O and a molecular weight of 281.44 g/mol. Its IUPAC name is 6-[3-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-2-(propylamino)hexanenitrile.

Molecular Properties

Compound Name6-[3-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-2-(propylamino)hexanenitrile
PubChem CID64599701
Molecular FormulaC16H31N3O
Molecular Weight281.44 g/mol
Exact Mass281.25
IUPAC Name6-[3-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-2-(propylamino)hexanenitrile
SMILESCCCNC(C)(C#N)CCCCN1CCC(COC)C1
InChIInChI=1S/C16H31N3O/c1-4-9-18-16(2,14-17)8-5-6-10-19-11-7-15(12-19)13-20-3/h15,18H,4-13H2,1-3H3
InChIKeyFRAODKUVSQSZHD-UHFFFAOYSA-N
XLogP2.41
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(ethylamino)-5-[4-(methoxymethyl)piperidin-1-yl]-2-methylpentanenitrile
CID 63973536
6-(3,4-dimethylpyrrolidin-1-yl)-2-methyl-2-(propylamino)hexanenitrile
CID 79184004
2-ethyl-5-[4-(methoxymethyl)piperidin-1-yl]-2-(propylamino)pentanenitrile
CID 106803718
2-(ethylamino)-5-(3-ethylpyrrolidin-1-yl)-2-methylpentanenitrile
CID 113418574
5-[3-(methoxymethyl)piperidin-1-yl]-2-methyl-2-(propylamino)pentanoic acid
CID 106588666
5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methyl-2-(propylamino)pentanenitrile
CID 63150606
5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methyl-2-(propylamino)pentanenitrile
CID 79942985
2-(cyclopropylamino)-5-[3-(methoxymethyl)piperidin-1-yl]-2-methylpentanenitrile
CID 106588537
3-[3-(methoxymethyl)pyrrolidin-1-yl]-N-propylpropan-1-amine
CID 64570290
N-[3-[3-(methoxymethyl)pyrrolidin-1-yl]propyl]-2-methylpropan-2-amine
CID 64568140
2-(ethylamino)-5-[3-(methoxymethyl)pyrrolidin-1-yl]-2-methylpentanoic acid
CID 64582742
5-[3-(methoxymethyl)piperidin-1-yl]-2-methyl-2-(propylamino)pentanamide
CID 106588668

Frequently Asked Questions

What is the IUPAC name of 6-[3-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-2-(propylamino)hexanenitrile?
The IUPAC name of 6-[3-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-2-(propylamino)hexanenitrile (CID 64599701) is 6-[3-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-2-(propylamino)hexanenitrile.
What is the SMILES notation for 6-[3-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-2-(propylamino)hexanenitrile?
The canonical SMILES for 6-[3-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-2-(propylamino)hexanenitrile is CCCNC(C)(C#N)CCCCN1CCC(COC)C1.
What is the InChIKey of 6-[3-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-2-(propylamino)hexanenitrile?
The InChIKey is FRAODKUVSQSZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O/c1-4-9-18-16(2,14-17)8-5-6-10-19-11-7-15(12-19)13-20-3/h15,18H,4-13H2,1-3H3.
What are the key properties of 6-[3-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-2-(propylamino)hexanenitrile?
6-[3-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-2-(propylamino)hexanenitrile has a molecular weight of 281.44 g/mol, XLogP of 2.41, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-2-(propylamino)hexanenitrile is sourced from PubChem (CID 64599701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).