5-amino-2-(5-hydroxypentoxy)benzonitrile

C12H16N2O2 — CID 62227075

IUPAC5-amino-2-(5-hydroxypentoxy)benzonitrile
SMILESN#Cc1cc(N)ccc1OCCCCCO
InChIInChI=1S/C12H16N2O2/c13-9-10-8-11(14)4-5-12(10)16-7-3-1-2-6-15/h4-5,8,15H,1-3,6-7,14H2
InChIKeyPKZCMDWECFKFPK-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.68
Rot. Bonds6

About 5-amino-2-(5-hydroxypentoxy)benzonitrile

5-amino-2-(5-hydroxypentoxy)benzonitrile (PubChem CID 62227075) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 5-amino-2-(5-hydroxypentoxy)benzonitrile.

Molecular Properties

Compound Name5-amino-2-(5-hydroxypentoxy)benzonitrile
PubChem CID62227075
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name5-amino-2-(5-hydroxypentoxy)benzonitrile
SMILESN#Cc1cc(N)ccc1OCCCCCO
InChIInChI=1S/C12H16N2O2/c13-9-10-8-11(14)4-5-12(10)16-7-3-1-2-6-15/h4-5,8,15H,1-3,6-7,14H2
InChIKeyPKZCMDWECFKFPK-UHFFFAOYSA-N
XLogP1.68
TPSA79.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-(3-cyanopropoxy)benzonitrile
CID 61267359
5-amino-2-(3-fluoropropoxy)benzonitrile
CID 81107247
5-amino-2-(3-hydroxy-3-methylbutoxy)benzonitrile
CID 79359461
5-(5-amino-2-methylphenoxy)pentan-1-ol
CID 62229865
5-amino-2-(cyanomethoxy)benzonitrile
CID 61269952
6-(5-amino-2-bromophenoxy)hexan-1-ol
CID 107702035
2-(4-amino-2-cyanophenoxy)acetate
CID 23062559
2-(3-hydroxypropoxy)-5-(trifluoromethyl)benzonitrile
CID 43153605
3-(4-amino-2-cyanophenoxy)-N-ethylpropanamide
CID 55061966
3-(4-amino-2-cyanophenoxy)-N-propan-2-ylpropanamide
CID 62623218
3-chloro-4-(6-hydroxyhexoxy)benzonitrile
CID 107703782
4-amino-2-(5-hydroxypentoxy)benzamide
CID 106955432

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(5-hydroxypentoxy)benzonitrile?
The IUPAC name of 5-amino-2-(5-hydroxypentoxy)benzonitrile (CID 62227075) is 5-amino-2-(5-hydroxypentoxy)benzonitrile.
What is the SMILES notation for 5-amino-2-(5-hydroxypentoxy)benzonitrile?
The canonical SMILES for 5-amino-2-(5-hydroxypentoxy)benzonitrile is N#Cc1cc(N)ccc1OCCCCCO.
What is the InChIKey of 5-amino-2-(5-hydroxypentoxy)benzonitrile?
The InChIKey is PKZCMDWECFKFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c13-9-10-8-11(14)4-5-12(10)16-7-3-1-2-6-15/h4-5,8,15H,1-3,6-7,14H2.
What are the key properties of 5-amino-2-(5-hydroxypentoxy)benzonitrile?
5-amino-2-(5-hydroxypentoxy)benzonitrile has a molecular weight of 220.27 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(5-hydroxypentoxy)benzonitrile is sourced from PubChem (CID 62227075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).