2-[1-[[4-methoxy-2-(propylaminomethyl)phenoxy]methyl]cyclopropyl]acetonitrile

C17H24N2O2 — CID 65479511

IUPAC2-[1-[[4-methoxy-2-(propylaminomethyl)phenoxy]methyl]cyclopropyl]acetonitrile
SMILESCCCNCc1cc(OC)ccc1OCC1(CC#N)CC1
InChIInChI=1S/C17H24N2O2/c1-3-10-19-12-14-11-15(20-2)4-5-16(14)21-13-17(6-7-17)8-9-18/h4-5,11,19H,3,6-8,10,12-13H2,1-2H3
InChIKeyARQBUZMIBBUEIH-UHFFFAOYSA-N
MW288.39 g/mol
LogP3.27
Rot. Bonds9

About 2-[1-[[4-methoxy-2-(propylaminomethyl)phenoxy]methyl]cyclopropyl]acetonitrile

2-[1-[[4-methoxy-2-(propylaminomethyl)phenoxy]methyl]cyclopropyl]acetonitrile (PubChem CID 65479511) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 2-[1-[[4-methoxy-2-(propylaminomethyl)phenoxy]methyl]cyclopropyl]acetonitrile.

Molecular Properties

Compound Name2-[1-[[4-methoxy-2-(propylaminomethyl)phenoxy]methyl]cyclopropyl]acetonitrile
PubChem CID65479511
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name2-[1-[[4-methoxy-2-(propylaminomethyl)phenoxy]methyl]cyclopropyl]acetonitrile
SMILESCCCNCc1cc(OC)ccc1OCC1(CC#N)CC1
InChIInChI=1S/C17H24N2O2/c1-3-10-19-12-14-11-15(20-2)4-5-16(14)21-13-17(6-7-17)8-9-18/h4-5,11,19H,3,6-8,10,12-13H2,1-2H3
InChIKeyARQBUZMIBBUEIH-UHFFFAOYSA-N
XLogP3.27
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.27
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-[1-[[4-methyl-2-(propylaminomethyl)phenoxy]methyl]cyclopropyl]acetonitrile
CID 65480128
2-[1-[(2-formyl-4-methoxyphenoxy)methyl]cyclopropyl]acetonitrile
CID 65497766
2-[1-[[2-(hydroxymethyl)-5-methoxyphenoxy]methyl]cyclopropyl]acetonitrile
CID 65497780
N-[[2-(2-fluoroethoxy)-5-methoxyphenyl]methyl]propan-1-amine
CID 80698832
N-[[5-methoxy-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]propan-1-amine
CID 115942152
N-[[2-(cyclopentylmethoxy)-5-methoxyphenyl]methyl]propan-1-amine
CID 61342420
2-[1-[(4-methoxy-2-nitrophenoxy)methyl]cyclopropyl]acetonitrile
CID 65494076
2-[4-methoxy-2-(propylaminomethyl)phenoxy]-N-propylacetamide
CID 43276397
N-[(5-methoxy-2-pent-3-ynoxyphenyl)methyl]propan-1-amine
CID 104804351
2-[2-(ethylaminomethyl)-4-methoxyphenoxy]acetonitrile
CID 60878332
N-[[5-methoxy-2-(2-methylprop-2-enoxy)phenyl]methyl]propan-1-amine
CID 60880606
1-[4-methoxy-2-(propylaminomethyl)phenoxy]-2-methylpropan-2-ol
CID 60880225

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-methoxy-2-(propylaminomethyl)phenoxy]methyl]cyclopropyl]acetonitrile?
The IUPAC name of 2-[1-[[4-methoxy-2-(propylaminomethyl)phenoxy]methyl]cyclopropyl]acetonitrile (CID 65479511) is 2-[1-[[4-methoxy-2-(propylaminomethyl)phenoxy]methyl]cyclopropyl]acetonitrile.
What is the SMILES notation for 2-[1-[[4-methoxy-2-(propylaminomethyl)phenoxy]methyl]cyclopropyl]acetonitrile?
The canonical SMILES for 2-[1-[[4-methoxy-2-(propylaminomethyl)phenoxy]methyl]cyclopropyl]acetonitrile is CCCNCc1cc(OC)ccc1OCC1(CC#N)CC1.
What is the InChIKey of 2-[1-[[4-methoxy-2-(propylaminomethyl)phenoxy]methyl]cyclopropyl]acetonitrile?
The InChIKey is ARQBUZMIBBUEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-3-10-19-12-14-11-15(20-2)4-5-16(14)21-13-17(6-7-17)8-9-18/h4-5,11,19H,3,6-8,10,12-13H2,1-2H3.
What are the key properties of 2-[1-[[4-methoxy-2-(propylaminomethyl)phenoxy]methyl]cyclopropyl]acetonitrile?
2-[1-[[4-methoxy-2-(propylaminomethyl)phenoxy]methyl]cyclopropyl]acetonitrile has a molecular weight of 288.39 g/mol, XLogP of 3.27, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-methoxy-2-(propylaminomethyl)phenoxy]methyl]cyclopropyl]acetonitrile is sourced from PubChem (CID 65479511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).