4-hexoxybenzonitrile;4-hexoxy-N-methylaniline

C26H38N2O2 — CID 174889691

IUPAC4-hexoxybenzonitrile;4-hexoxy-N-methylaniline
SMILESCCCCCCOc1ccc(C#N)cc1.CCCCCCOc1ccc(NC)cc1
InChIInChI=1S/C13H21NO.C13H17NO/c1-3-4-5-6-11-15-13-9-7-12(14-2)8-10-13;1-2-3-4-5-10-15-13-8-6-12(11-14)7-9-13/h7-10,14H,3-6,11H2,1-2H3;6-9H,2-5,10H2,1H3
InChIKeyWCVVYGVRYCRHLW-UHFFFAOYSA-N
MW410.60 g/mol
LogP7.20
Rot. Bonds13

About 4-hexoxybenzonitrile;4-hexoxy-N-methylaniline

4-hexoxybenzonitrile;4-hexoxy-N-methylaniline (PubChem CID 174889691) has the molecular formula C26H38N2O2 and a molecular weight of 410.60 g/mol. Its IUPAC name is 4-hexoxybenzonitrile;4-hexoxy-N-methylaniline.

Molecular Properties

Compound Name4-hexoxybenzonitrile;4-hexoxy-N-methylaniline
PubChem CID174889691
Molecular FormulaC26H38N2O2
Molecular Weight410.60 g/mol
Exact Mass410.29
IUPAC Name4-hexoxybenzonitrile;4-hexoxy-N-methylaniline
SMILESCCCCCCOc1ccc(C#N)cc1.CCCCCCOc1ccc(NC)cc1
InChIInChI=1S/C13H21NO.C13H17NO/c1-3-4-5-6-11-15-13-9-7-12(14-2)8-10-13;1-2-3-4-5-10-15-13-8-6-12(11-14)7-9-13/h7-10,14H,3-6,11H2,1-2H3;6-9H,2-5,10H2,1H3
InChIKeyWCVVYGVRYCRHLW-UHFFFAOYSA-N
XLogP7.20
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.60
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-hexoxy-N-methylaniline
CID 54803445
4-decoxybenzonitrile
CID 19021371
N-(4-cyanophenyl)-4-decoxybenzamide
CID 101059552
4-[2-[4-(4-octoxyphenyl)phenyl]ethyl]benzonitrile
CID 71401201
4-[(1E,3E)-4-(4-dodecoxyphenyl)buta-1,3-dienyl]benzonitrile
CID 101332752
4-[(1E,3E)-4-(4-hexadecoxyphenyl)buta-1,3-dienyl]benzonitrile
CID 101352465
4-[4-(methylamino)phenoxy]benzonitrile
CID 15622757
4-decoxy-N-(4-decoxyphenyl)aniline
CID 19796048
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
4-[2-(2-butoxyethoxy)ethoxy]benzonitrile
CID 43289691
4-[3-(2-butoxyethoxy)propoxy]benzonitrile
CID 43289689

Frequently Asked Questions

What is the IUPAC name of 4-hexoxybenzonitrile;4-hexoxy-N-methylaniline?
The IUPAC name of 4-hexoxybenzonitrile;4-hexoxy-N-methylaniline (CID 174889691) is 4-hexoxybenzonitrile;4-hexoxy-N-methylaniline.
What is the SMILES notation for 4-hexoxybenzonitrile;4-hexoxy-N-methylaniline?
The canonical SMILES for 4-hexoxybenzonitrile;4-hexoxy-N-methylaniline is CCCCCCOc1ccc(C#N)cc1.CCCCCCOc1ccc(NC)cc1.
What is the InChIKey of 4-hexoxybenzonitrile;4-hexoxy-N-methylaniline?
The InChIKey is WCVVYGVRYCRHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO.C13H17NO/c1-3-4-5-6-11-15-13-9-7-12(14-2)8-10-13;1-2-3-4-5-10-15-13-8-6-12(11-14)7-9-13/h7-10,14H,3-6,11H2,1-2H3;6-9H,2-5,10H2,1H3.
What are the key properties of 4-hexoxybenzonitrile;4-hexoxy-N-methylaniline?
4-hexoxybenzonitrile;4-hexoxy-N-methylaniline has a molecular weight of 410.60 g/mol, XLogP of 7.20, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexoxybenzonitrile;4-hexoxy-N-methylaniline is sourced from PubChem (CID 174889691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).