2-(4-butoxy-3-methoxyphenyl)acetonitrile

C13H17NO2 — CID 21245118

IUPAC2-(4-butoxy-3-methoxyphenyl)acetonitrile
SMILESCCCCOc1ccc(CC#N)cc1OC
InChIInChI=1S/C13H17NO2/c1-3-4-9-16-12-6-5-11(7-8-14)10-13(12)15-2/h5-6,10H,3-4,7,9H2,1-2H3
InChIKeyMRNGRZJEDYXGRP-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.94
Rot. Bonds6

About 2-(4-butoxy-3-methoxyphenyl)acetonitrile

2-(4-butoxy-3-methoxyphenyl)acetonitrile (PubChem CID 21245118) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 2-(4-butoxy-3-methoxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-(4-butoxy-3-methoxyphenyl)acetonitrile
PubChem CID21245118
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name2-(4-butoxy-3-methoxyphenyl)acetonitrile
SMILESCCCCOc1ccc(CC#N)cc1OC
InChIInChI=1S/C13H17NO2/c1-3-4-9-16-12-6-5-11(7-8-14)10-13(12)15-2/h5-6,10H,3-4,7,9H2,1-2H3
InChIKeyMRNGRZJEDYXGRP-UHFFFAOYSA-N
XLogP2.94
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(bromomethyl)-1-butoxy-2-methoxybenzene
CID 43141728
(4-butoxy-3-methoxyphenyl)methylazanium
CID 7139463
1-butoxy-2-methoxy-4-prop-2-enylbenzene
CID 3019586
2-[3-[4-(cyanomethyl)-2-methoxyphenoxy]phenyl]acetonitrile
CID 139463123
(3-methoxy-4-propoxyphenyl)methyl thiocyanate
CID 142224175
2-[4-(difluoromethoxy)-3-methoxyphenyl]acetonitrile
CID 4962241
2-(4-ethenoxy-3-methoxyphenyl)acetonitrile
CID 123266381
[4-(2-butoxyethoxy)-3-methoxyphenyl]methanol
CID 61035977
1-(4-butoxy-3-methoxyphenyl)butan-2-amine
CID 54929034
2-[3-methoxy-4-[2-(3-phenylmethoxyphenyl)ethoxy]phenyl]acetonitrile
CID 142620478
N-[(4-butoxy-3-methoxyphenyl)methyl]hexan-1-amine
CID 54805178
(4-butoxy-3-methoxyphenyl)methyl-(1-hydroxy-2-methylpropan-2-yl)azanium
CID 2217236

Frequently Asked Questions

What is the IUPAC name of 2-(4-butoxy-3-methoxyphenyl)acetonitrile?
The IUPAC name of 2-(4-butoxy-3-methoxyphenyl)acetonitrile (CID 21245118) is 2-(4-butoxy-3-methoxyphenyl)acetonitrile.
What is the SMILES notation for 2-(4-butoxy-3-methoxyphenyl)acetonitrile?
The canonical SMILES for 2-(4-butoxy-3-methoxyphenyl)acetonitrile is CCCCOc1ccc(CC#N)cc1OC.
What is the InChIKey of 2-(4-butoxy-3-methoxyphenyl)acetonitrile?
The InChIKey is MRNGRZJEDYXGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-3-4-9-16-12-6-5-11(7-8-14)10-13(12)15-2/h5-6,10H,3-4,7,9H2,1-2H3.
What are the key properties of 2-(4-butoxy-3-methoxyphenyl)acetonitrile?
2-(4-butoxy-3-methoxyphenyl)acetonitrile has a molecular weight of 219.28 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butoxy-3-methoxyphenyl)acetonitrile is sourced from PubChem (CID 21245118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).