4-(butoxymethyl)-3-chlorobenzonitrile

C12H14ClNO — CID 102665874

IUPAC4-(butoxymethyl)-3-chlorobenzonitrile
SMILESCCCCOCc1ccc(C#N)cc1Cl
InChIInChI=1S/C12H14ClNO/c1-2-3-6-15-9-11-5-4-10(8-14)7-12(11)13/h4-5,7H,2-3,6,9H2,1H3
InChIKeyFCVGCARNMBCNKZ-UHFFFAOYSA-N
MW223.70 g/mol
LogP3.53
Rot. Bonds5

About 4-(butoxymethyl)-3-chlorobenzonitrile

4-(butoxymethyl)-3-chlorobenzonitrile (PubChem CID 102665874) has the molecular formula C12H14ClNO and a molecular weight of 223.70 g/mol. Its IUPAC name is 4-(butoxymethyl)-3-chlorobenzonitrile.

Molecular Properties

Compound Name4-(butoxymethyl)-3-chlorobenzonitrile
PubChem CID102665874
Molecular FormulaC12H14ClNO
Molecular Weight223.70 g/mol
Exact Mass223.08
IUPAC Name4-(butoxymethyl)-3-chlorobenzonitrile
SMILESCCCCOCc1ccc(C#N)cc1Cl
InChIInChI=1S/C12H14ClNO/c1-2-3-6-15-9-11-5-4-10(8-14)7-12(11)13/h4-5,7H,2-3,6,9H2,1H3
InChIKeyFCVGCARNMBCNKZ-UHFFFAOYSA-N
XLogP3.53
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.70
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(butoxymethyl)-3-chlorobenzonitrile 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

3-chloro-4-[3-(2-methoxyethoxy)propoxymethyl]benzonitrile
CID 103402453
3-chloro-4-(3,3-dimethylbutoxymethyl)benzonitrile
CID 102665948
3-fluoro-4-(pentoxymethyl)benzonitrile
CID 43275138
3-chloro-4-[(4-chlorophenyl)methoxymethyl]benzonitrile
CID 102665943
4-fluoro-3-(octoxymethyl)benzonitrile
CID 43128149
4-[2-(2-aminophenyl)ethoxymethyl]-3-chlorobenzonitrile
CID 102902381
4-[(2-bromophenyl)methoxymethyl]-3-chlorobenzonitrile
CID 102665969
4-(butylsulfonylmethyl)-3-chlorobenzonitrile
CID 102670498
3-chloro-4-(phenoxymethyl)benzonitrile
CID 102665790
N-(2-butoxyethyl)-2-chloro-4-cyanobenzenesulfonamide
CID 103989243
4-(pentoxymethyl)benzonitrile
CID 43275136
4-(2-butoxyethoxymethyl)-3-chlorobenzenecarbothioamide
CID 102666550

Frequently Asked Questions

What is the IUPAC name of 4-(butoxymethyl)-3-chlorobenzonitrile?
The IUPAC name of 4-(butoxymethyl)-3-chlorobenzonitrile (CID 102665874) is 4-(butoxymethyl)-3-chlorobenzonitrile.
What is the SMILES notation for 4-(butoxymethyl)-3-chlorobenzonitrile?
The canonical SMILES for 4-(butoxymethyl)-3-chlorobenzonitrile is CCCCOCc1ccc(C#N)cc1Cl.
What is the InChIKey of 4-(butoxymethyl)-3-chlorobenzonitrile?
The InChIKey is FCVGCARNMBCNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO/c1-2-3-6-15-9-11-5-4-10(8-14)7-12(11)13/h4-5,7H,2-3,6,9H2,1H3.
What are the key properties of 4-(butoxymethyl)-3-chlorobenzonitrile?
4-(butoxymethyl)-3-chlorobenzonitrile has a molecular weight of 223.70 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butoxymethyl)-3-chlorobenzonitrile is sourced from PubChem (CID 102665874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).