4-[2-[chloro(methylamino)methyl]butoxy]benzonitrile

C13H17ClN2O — CID 91427547

IUPAC4-[2-[chloro(methylamino)methyl]butoxy]benzonitrile
SMILESCCC(COc1ccc(C#N)cc1)C(Cl)NC
InChIInChI=1S/C13H17ClN2O/c1-3-11(13(14)16-2)9-17-12-6-4-10(8-15)5-7-12/h4-7,11,13,16H,3,9H2,1-2H3
InChIKeyFVOINHZBXUJQFF-UHFFFAOYSA-N
MW252.74 g/mol
LogP2.75
Rot. Bonds6

About 4-[2-[chloro(methylamino)methyl]butoxy]benzonitrile

4-[2-[chloro(methylamino)methyl]butoxy]benzonitrile (PubChem CID 91427547) has the molecular formula C13H17ClN2O and a molecular weight of 252.74 g/mol. Its IUPAC name is 4-[2-[chloro(methylamino)methyl]butoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-[chloro(methylamino)methyl]butoxy]benzonitrile
PubChem CID91427547
Molecular FormulaC13H17ClN2O
Molecular Weight252.74 g/mol
Exact Mass252.10
IUPAC Name4-[2-[chloro(methylamino)methyl]butoxy]benzonitrile
SMILESCCC(COc1ccc(C#N)cc1)C(Cl)NC
InChIInChI=1S/C13H17ClN2O/c1-3-11(13(14)16-2)9-17-12-6-4-10(8-15)5-7-12/h4-7,11,13,16H,3,9H2,1-2H3
InChIKeyFVOINHZBXUJQFF-UHFFFAOYSA-N
XLogP2.75
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.74
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 4-[2-[chloro(methylamino)methyl]butoxy]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-(bromomethyl)butoxy]benzonitrile
CID 64994964
4-[2-(bromomethyl)-3-methylbutoxy]benzonitrile
CID 65012167
4-[(2S)-2-fluorohexoxy]benzonitrile
CID 139777723
4-[(2R)-2-hydroxyhexoxy]benzonitrile
CID 139777729
2-[(4-cyanophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride
CID 65013280
4-[2-hydroxy-3-(pentan-2-ylamino)propoxy]benzonitrile
CID 60634605
4-[2-(methylamino)ethoxy]benzonitrile;hydrochloride
CID 146277545
4-[2-(4-ethoxyphenoxy)ethoxy]benzonitrile
CID 43213507
4-[2-(4-cyanophenoxy)-1-hydroxyethyl]benzonitrile
CID 109412889
ethane;4-hexan-3-yloxybenzonitrile
CID 143097609
(4-cyanophenyl) 4-(2-methylbutoxy)benzoate
CID 605615
4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile
CID 93381232

Frequently Asked Questions

What is the IUPAC name of 4-[2-[chloro(methylamino)methyl]butoxy]benzonitrile?
The IUPAC name of 4-[2-[chloro(methylamino)methyl]butoxy]benzonitrile (CID 91427547) is 4-[2-[chloro(methylamino)methyl]butoxy]benzonitrile.
What is the SMILES notation for 4-[2-[chloro(methylamino)methyl]butoxy]benzonitrile?
The canonical SMILES for 4-[2-[chloro(methylamino)methyl]butoxy]benzonitrile is CCC(COc1ccc(C#N)cc1)C(Cl)NC.
What is the InChIKey of 4-[2-[chloro(methylamino)methyl]butoxy]benzonitrile?
The InChIKey is FVOINHZBXUJQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O/c1-3-11(13(14)16-2)9-17-12-6-4-10(8-15)5-7-12/h4-7,11,13,16H,3,9H2,1-2H3.
What are the key properties of 4-[2-[chloro(methylamino)methyl]butoxy]benzonitrile?
4-[2-[chloro(methylamino)methyl]butoxy]benzonitrile has a molecular weight of 252.74 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[chloro(methylamino)methyl]butoxy]benzonitrile is sourced from PubChem (CID 91427547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).