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

C17H18N2O — CID 19035301

IUPAC4-[4-(4-aminobutoxy)phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(OCCCCN)cc2)cc1
InChIInChI=1S/C17H18N2O/c18-11-1-2-12-20-17-9-7-16(8-10-17)15-5-3-14(13-19)4-6-15/h3-10H,1-2,11-12,18H2
InChIKeyDUKZYAGAYRTLNB-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.34
Rot. Bonds6

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

4-[4-(4-aminobutoxy)phenyl]benzonitrile (PubChem CID 19035301) has the molecular formula C17H18N2O and a molecular weight of 266.34 g/mol. Its IUPAC name is 4-[4-(4-aminobutoxy)phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-(4-aminobutoxy)phenyl]benzonitrile
PubChem CID19035301
Molecular FormulaC17H18N2O
Molecular Weight266.34 g/mol
Exact Mass266.14
IUPAC Name4-[4-(4-aminobutoxy)phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(OCCCCN)cc2)cc1
InChIInChI=1S/C17H18N2O/c18-11-1-2-12-20-17-9-7-16(8-10-17)15-5-3-14(13-19)4-6-15/h3-10H,1-2,11-12,18H2
InChIKeyDUKZYAGAYRTLNB-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-[4-[7-[4-[4-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenyl]benzonitrile
CID 15322371
6-(4-aminobutoxy)naphthalene-2-carbonitrile
CID 71373025
4-[4-(11-bromoundecoxy)phenyl]benzonitrile
CID 19768950
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
4-[4-(4-prop-2-enoxybutoxy)phenyl]benzonitrile
CID 69083579
4-[4-(4-oct-7-ynoxyphenyl)phenyl]benzonitrile
CID 102424245
4-[2-(4-aminobutoxy)phenyl]benzonitrile
CID 150280795
4-[2-(2-aminoethylamino)ethoxy]benzonitrile
CID 69276381
4-[4-[6-(2,3,4,5,6-pentafluorophenoxy)hexoxy]phenyl]benzonitrile
CID 86004959
8-[4-(4-cyanophenyl)phenoxy]octyl prop-2-enoate
CID 67732032
7-[4-(4-cyanophenyl)phenoxy]heptyl prop-2-enoate
CID 67732052
4-[2-[4-(4-octoxyphenyl)phenyl]ethyl]benzonitrile
CID 71401201

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-aminobutoxy)phenyl]benzonitrile?
The IUPAC name of 4-[4-(4-aminobutoxy)phenyl]benzonitrile (CID 19035301) is 4-[4-(4-aminobutoxy)phenyl]benzonitrile.
What is the SMILES notation for 4-[4-(4-aminobutoxy)phenyl]benzonitrile?
The canonical SMILES for 4-[4-(4-aminobutoxy)phenyl]benzonitrile is N#Cc1ccc(-c2ccc(OCCCCN)cc2)cc1.
What is the InChIKey of 4-[4-(4-aminobutoxy)phenyl]benzonitrile?
The InChIKey is DUKZYAGAYRTLNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O/c18-11-1-2-12-20-17-9-7-16(8-10-17)15-5-3-14(13-19)4-6-15/h3-10H,1-2,11-12,18H2.
What are the key properties of 4-[4-(4-aminobutoxy)phenyl]benzonitrile?
4-[4-(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-[4-(4-aminobutoxy)phenyl]benzonitrile is sourced from PubChem (CID 19035301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).