4-methoxy-3-[5-(propylaminomethyl)furan-2-yl]benzonitrile

C16H18N2O2 — CID 106951094

IUPAC4-methoxy-3-[5-(propylaminomethyl)furan-2-yl]benzonitrile
SMILESCCCNCc1ccc(-c2cc(C#N)ccc2OC)o1
InChIInChI=1S/C16H18N2O2/c1-3-8-18-11-13-5-7-16(20-13)14-9-12(10-17)4-6-15(14)19-2/h4-7,9,18H,3,8,11H2,1-2H3
InChIKeyCPQQUVRWCBURDJ-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.33
Rot. Bonds6

About 4-methoxy-3-[5-(propylaminomethyl)furan-2-yl]benzonitrile

4-methoxy-3-[5-(propylaminomethyl)furan-2-yl]benzonitrile (PubChem CID 106951094) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 4-methoxy-3-[5-(propylaminomethyl)furan-2-yl]benzonitrile.

Molecular Properties

Compound Name4-methoxy-3-[5-(propylaminomethyl)furan-2-yl]benzonitrile
PubChem CID106951094
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name4-methoxy-3-[5-(propylaminomethyl)furan-2-yl]benzonitrile
SMILESCCCNCc1ccc(-c2cc(C#N)ccc2OC)o1
InChIInChI=1S/C16H18N2O2/c1-3-8-18-11-13-5-7-16(20-13)14-9-12(10-17)4-6-15(14)19-2/h4-7,9,18H,3,8,11H2,1-2H3
InChIKeyCPQQUVRWCBURDJ-UHFFFAOYSA-N
XLogP3.33
TPSA58.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.33
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

N-[[5-(2-methoxy-5-methylphenyl)furan-2-yl]methyl]ethanamine
CID 106887131
N-[[5-(2,6-difluoro-4-methoxyphenyl)furan-2-yl]methyl]propan-1-amine
CID 106888520
N-[[5-(2,5-dichlorophenyl)furan-2-yl]methyl]propan-1-amine
CID 4723557
N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]pentan-1-amine
CID 4724475
N-[[5-(2,5-dichloro-4-methoxyphenyl)furan-2-yl]methyl]ethanamine
CID 106889030
3-[2-(ethylaminomethyl)-5-methylphenyl]-4-methoxybenzonitrile
CID 106951073
3-[3-(ethylaminomethyl)phenyl]-4-methoxybenzonitrile
CID 106951070
N-[(5-phenylfuran-2-yl)methyl]propan-1-amine
CID 4725254
2-(3,4-dimethoxyphenyl)-N-[[5-(2-fluorophenyl)furan-2-yl]methyl]ethanamine
CID 4723460
3-[3-(ethylaminomethyl)-4-fluorophenyl]-4-methoxybenzonitrile
CID 106951097
N-[[5-(3,4,5-trifluorophenyl)furan-2-yl]methyl]propan-1-amine
CID 55119419
N-[[5-(3-methylphenyl)furan-2-yl]methyl]propan-1-amine
CID 43624804

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[5-(propylaminomethyl)furan-2-yl]benzonitrile?
The IUPAC name of 4-methoxy-3-[5-(propylaminomethyl)furan-2-yl]benzonitrile (CID 106951094) is 4-methoxy-3-[5-(propylaminomethyl)furan-2-yl]benzonitrile.
What is the SMILES notation for 4-methoxy-3-[5-(propylaminomethyl)furan-2-yl]benzonitrile?
The canonical SMILES for 4-methoxy-3-[5-(propylaminomethyl)furan-2-yl]benzonitrile is CCCNCc1ccc(-c2cc(C#N)ccc2OC)o1.
What is the InChIKey of 4-methoxy-3-[5-(propylaminomethyl)furan-2-yl]benzonitrile?
The InChIKey is CPQQUVRWCBURDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-3-8-18-11-13-5-7-16(20-13)14-9-12(10-17)4-6-15(14)19-2/h4-7,9,18H,3,8,11H2,1-2H3.
What are the key properties of 4-methoxy-3-[5-(propylaminomethyl)furan-2-yl]benzonitrile?
4-methoxy-3-[5-(propylaminomethyl)furan-2-yl]benzonitrile has a molecular weight of 270.33 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[5-(propylaminomethyl)furan-2-yl]benzonitrile is sourced from PubChem (CID 106951094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).