2-amino-5-(2-butoxyethoxy)benzonitrile

C13H18N2O2 — CID 113324091

IUPAC2-amino-5-(2-butoxyethoxy)benzonitrile
SMILESCCCCOCCOc1ccc(N)c(C#N)c1
InChIInChI=1S/C13H18N2O2/c1-2-3-6-16-7-8-17-12-4-5-13(15)11(9-12)10-14/h4-5,9H,2-3,6-8,15H2,1H3
InChIKeyPFUWMSBHMLKCEI-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.34
Rot. Bonds7

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

2-amino-5-(2-butoxyethoxy)benzonitrile (PubChem CID 113324091) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 2-amino-5-(2-butoxyethoxy)benzonitrile.

Molecular Properties

Compound Name2-amino-5-(2-butoxyethoxy)benzonitrile
PubChem CID113324091
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name2-amino-5-(2-butoxyethoxy)benzonitrile
SMILESCCCCOCCOc1ccc(N)c(C#N)c1
InChIInChI=1S/C13H18N2O2/c1-2-3-6-16-7-8-17-12-4-5-13(15)11(9-12)10-14/h4-5,9H,2-3,6-8,15H2,1H3
InChIKeyPFUWMSBHMLKCEI-UHFFFAOYSA-N
XLogP2.34
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.34
H-Bond Donors ≤ 51
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

2-amino-5-[2-(3-methoxypropoxy)ethoxy]benzonitrile
CID 103176798
5-(2-butoxyethoxy)-2-nitrobenzonitrile
CID 115501458
4-[2-(2-butoxyethoxy)ethoxy]benzonitrile
CID 43289691
4-[3-(2-butoxyethoxy)propoxy]benzonitrile
CID 43289689
2-amino-5-(2-butoxyethoxy)benzamide
CID 61307409
5-dodecoxy-2-hydroxybenzonitrile
CID 169297905
4-(2-pentoxyethoxy)aniline
CID 43274923
2-amino-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzonitrile
CID 82015149
4-(2-heptoxyethoxy)aniline
CID 43366149
2-[3-(2-butoxyethoxy)propoxy]benzonitrile
CID 43289686
2-(2-butoxyethoxy)pyridine-3-carbonitrile
CID 29001144
2-[2-(2-butoxyethoxy)ethoxy]-5-nitroaniline
CID 70583822

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(2-butoxyethoxy)benzonitrile?
The IUPAC name of 2-amino-5-(2-butoxyethoxy)benzonitrile (CID 113324091) is 2-amino-5-(2-butoxyethoxy)benzonitrile.
What is the SMILES notation for 2-amino-5-(2-butoxyethoxy)benzonitrile?
The canonical SMILES for 2-amino-5-(2-butoxyethoxy)benzonitrile is CCCCOCCOc1ccc(N)c(C#N)c1.
What is the InChIKey of 2-amino-5-(2-butoxyethoxy)benzonitrile?
The InChIKey is PFUWMSBHMLKCEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-2-3-6-16-7-8-17-12-4-5-13(15)11(9-12)10-14/h4-5,9H,2-3,6-8,15H2,1H3.
What are the key properties of 2-amino-5-(2-butoxyethoxy)benzonitrile?
2-amino-5-(2-butoxyethoxy)benzonitrile has a molecular weight of 234.30 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(2-butoxyethoxy)benzonitrile is sourced from PubChem (CID 113324091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).