5-[5-methyl-2-[1-(propylamino)ethyl]phenoxy]pentanenitrile

C17H26N2O — CID 63640292

IUPAC5-[5-methyl-2-[1-(propylamino)ethyl]phenoxy]pentanenitrile
SMILESCCCNC(C)c1ccc(C)cc1OCCCCC#N
InChIInChI=1S/C17H26N2O/c1-4-11-19-15(3)16-9-8-14(2)13-17(16)20-12-7-5-6-10-18/h8-9,13,15,19H,4-7,11-12H2,1-3H3
InChIKeyTVMVPFUDWYYBRQ-UHFFFAOYSA-N
MW274.41 g/mol
LogP4.13
Rot. Bonds9

About 5-[5-methyl-2-[1-(propylamino)ethyl]phenoxy]pentanenitrile

5-[5-methyl-2-[1-(propylamino)ethyl]phenoxy]pentanenitrile (PubChem CID 63640292) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is 5-[5-methyl-2-[1-(propylamino)ethyl]phenoxy]pentanenitrile.

Molecular Properties

Compound Name5-[5-methyl-2-[1-(propylamino)ethyl]phenoxy]pentanenitrile
PubChem CID63640292
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name5-[5-methyl-2-[1-(propylamino)ethyl]phenoxy]pentanenitrile
SMILESCCCNC(C)c1ccc(C)cc1OCCCCC#N
InChIInChI=1S/C17H26N2O/c1-4-11-19-15(3)16-9-8-14(2)13-17(16)20-12-7-5-6-10-18/h8-9,13,15,19H,4-7,11-12H2,1-3H3
InChIKeyTVMVPFUDWYYBRQ-UHFFFAOYSA-N
XLogP4.13
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 54.13
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

N-[1-[2-(2-methoxyethoxy)-4-methylphenyl]ethyl]propan-1-amine
CID 55246297
5-[2-[(1R)-1-hydroxyethyl]-5-methylphenoxy]pentanenitrile
CID 55246869
5-[2-(1-hydroxyethyl)-5-methylphenoxy]pentanenitrile
CID 63650293
N-[1-[4-methyl-2-(3,3,3-trifluoropropoxy)phenyl]ethyl]propan-1-amine
CID 64554154
N-(cyanomethyl)-2-[5-methyl-2-[1-(propylamino)ethyl]phenoxy]acetamide
CID 63640138
3-[5-methyl-2-[1-(propylamino)ethyl]phenoxy]propanamide
CID 63639953
5-[4-methyl-2-[1-(methylamino)ethyl]phenoxy]pentanenitrile
CID 54966103
N-[1-(2-hept-6-enoxy-5-methylphenyl)ethyl]propan-1-amine
CID 107006103
2-[5-methyl-2-[1-(propylamino)ethyl]phenoxy]-N-propylacetamide
CID 63640126
1-[2-(3-ethoxypropoxy)-4-methylphenyl]-N-ethylethanamine
CID 65176576
1-[2-(2-butoxyethoxy)-4-methylphenyl]-N-ethylethanamine
CID 63640993
propan-2-yl 2-[5-methyl-2-[1-(propylamino)ethyl]phenoxy]acetate
CID 63641331

Frequently Asked Questions

What is the IUPAC name of 5-[5-methyl-2-[1-(propylamino)ethyl]phenoxy]pentanenitrile?
The IUPAC name of 5-[5-methyl-2-[1-(propylamino)ethyl]phenoxy]pentanenitrile (CID 63640292) is 5-[5-methyl-2-[1-(propylamino)ethyl]phenoxy]pentanenitrile.
What is the SMILES notation for 5-[5-methyl-2-[1-(propylamino)ethyl]phenoxy]pentanenitrile?
The canonical SMILES for 5-[5-methyl-2-[1-(propylamino)ethyl]phenoxy]pentanenitrile is CCCNC(C)c1ccc(C)cc1OCCCCC#N.
What is the InChIKey of 5-[5-methyl-2-[1-(propylamino)ethyl]phenoxy]pentanenitrile?
The InChIKey is TVMVPFUDWYYBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O/c1-4-11-19-15(3)16-9-8-14(2)13-17(16)20-12-7-5-6-10-18/h8-9,13,15,19H,4-7,11-12H2,1-3H3.
What are the key properties of 5-[5-methyl-2-[1-(propylamino)ethyl]phenoxy]pentanenitrile?
5-[5-methyl-2-[1-(propylamino)ethyl]phenoxy]pentanenitrile has a molecular weight of 274.41 g/mol, XLogP of 4.13, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-methyl-2-[1-(propylamino)ethyl]phenoxy]pentanenitrile is sourced from PubChem (CID 63640292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).