4-[2-(4-aminobutoxy)phenyl]benzonitrile

C17H18N2O — CID 150280795

IUPAC4-[2-(4-aminobutoxy)phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccccc2OCCCCN)cc1
InChIInChI=1S/C17H18N2O/c18-11-3-4-12-20-17-6-2-1-5-16(17)15-9-7-14(13-19)8-10-15/h1-2,5-10H,3-4,11-12,18H2
InChIKeyGFNJLBLQMXIHCF-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.34
Rot. Bonds6

About 4-[2-(4-aminobutoxy)phenyl]benzonitrile

4-[2-(4-aminobutoxy)phenyl]benzonitrile (PubChem CID 150280795) has the molecular formula C17H18N2O and a molecular weight of 266.34 g/mol. Its IUPAC name is 4-[2-(4-aminobutoxy)phenyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(4-aminobutoxy)phenyl]benzonitrile
PubChem CID150280795
Molecular FormulaC17H18N2O
Molecular Weight266.34 g/mol
Exact Mass266.14
IUPAC Name4-[2-(4-aminobutoxy)phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccccc2OCCCCN)cc1
InChIInChI=1S/C17H18N2O/c18-11-3-4-12-20-17-6-2-1-5-16(17)15-9-7-14(13-19)8-10-15/h1-2,5-10H,3-4,11-12,18H2
InChIKeyGFNJLBLQMXIHCF-UHFFFAOYSA-N
XLogP3.34
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.34
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

4-(2-phenylphenoxy)butan-1-amine;hydrochloride
CID 3046513
4-[4-(4-aminobutoxy)phenyl]benzonitrile
CID 19035301
6-[2-(4-cyanophenyl)phenoxy]-2-methylidenehexanoic acid
CID 67732042
4-[4-[7-[2-[7-[4-[4-[7-[2-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenoxy]heptoxy]phenyl]benzonitrile
CID 102084171
N'-[4-(2-phenylphenoxy)butyl]ethane-1,2-diamine
CID 2299976
2-(2-phenylphenoxy)ethanamine;hydrochloride
CID 2876913
4-(2-phenylphenoxy)butanenitrile
CID 14751947
2-[2-(2-phenylphenoxy)ethoxy]benzonitrile
CID 22685600
4-[2-[4-(2-methoxyphenyl)phenyl]ethyl]benzonitrile
CID 57057404
4-[4-(4-cyanophenyl)-2,5-dihexoxyphenyl]benzonitrile
CID 86054718
methyl 4-[2-(3-aminopropoxy)phenyl]benzoate
CID 170456514
1-pentoxy-2-(4-phenylphenyl)benzene
CID 173284868

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-aminobutoxy)phenyl]benzonitrile?
The IUPAC name of 4-[2-(4-aminobutoxy)phenyl]benzonitrile (CID 150280795) is 4-[2-(4-aminobutoxy)phenyl]benzonitrile.
What is the SMILES notation for 4-[2-(4-aminobutoxy)phenyl]benzonitrile?
The canonical SMILES for 4-[2-(4-aminobutoxy)phenyl]benzonitrile is N#Cc1ccc(-c2ccccc2OCCCCN)cc1.
What is the InChIKey of 4-[2-(4-aminobutoxy)phenyl]benzonitrile?
The InChIKey is GFNJLBLQMXIHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O/c18-11-3-4-12-20-17-6-2-1-5-16(17)15-9-7-14(13-19)8-10-15/h1-2,5-10H,3-4,11-12,18H2.
What are the key properties of 4-[2-(4-aminobutoxy)phenyl]benzonitrile?
4-[2-(4-aminobutoxy)phenyl]benzonitrile has a molecular weight of 266.34 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-aminobutoxy)phenyl]benzonitrile is sourced from PubChem (CID 150280795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).