3-chloro-4-(1,1-dimethoxypropan-2-ylamino)benzonitrile

C12H15ClN2O2 — CID 107807565

IUPAC3-chloro-4-(1,1-dimethoxypropan-2-ylamino)benzonitrile
SMILESCOC(OC)C(C)Nc1ccc(C#N)cc1Cl
InChIInChI=1S/C12H15ClN2O2/c1-8(12(16-2)17-3)15-11-5-4-9(7-14)6-10(11)13/h4-6,8,12,15H,1-3H3
InChIKeyGBVHWBVNRBPFGR-UHFFFAOYSA-N
MW254.72 g/mol
LogP2.63
Rot. Bonds5

About 3-chloro-4-(1,1-dimethoxypropan-2-ylamino)benzonitrile

3-chloro-4-(1,1-dimethoxypropan-2-ylamino)benzonitrile (PubChem CID 107807565) has the molecular formula C12H15ClN2O2 and a molecular weight of 254.72 g/mol. Its IUPAC name is 3-chloro-4-(1,1-dimethoxypropan-2-ylamino)benzonitrile.

Molecular Properties

Compound Name3-chloro-4-(1,1-dimethoxypropan-2-ylamino)benzonitrile
PubChem CID107807565
Molecular FormulaC12H15ClN2O2
Molecular Weight254.72 g/mol
Exact Mass254.08
IUPAC Name3-chloro-4-(1,1-dimethoxypropan-2-ylamino)benzonitrile
SMILESCOC(OC)C(C)Nc1ccc(C#N)cc1Cl
InChIInChI=1S/C12H15ClN2O2/c1-8(12(16-2)17-3)15-11-5-4-9(7-14)6-10(11)13/h4-6,8,12,15H,1-3H3
InChIKeyGBVHWBVNRBPFGR-UHFFFAOYSA-N
XLogP2.63
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3-chloro-4-(1,1-dimethoxypropan-2-ylamino)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

3-chloro-4-(3-methylbutan-2-ylamino)benzonitrile
CID 55180669
3-chloro-4-(5-methylhexan-2-ylamino)benzonitrile
CID 63926297
methyl 3-(2-chloro-4-cyanoanilino)butanoate
CID 107807819
3-chloro-4-[1-(3,4-dichlorophenyl)ethylamino]benzonitrile
CID 107807205
3-chloro-4-(4-hydroxybutan-2-ylamino)benzonitrile
CID 83176852
3-chloro-4-[1-(4-methoxyphenyl)propan-2-ylamino]benzonitrile
CID 107807278
4-(2-aminopropylamino)-3-chlorobenzonitrile
CID 63732969
methyl 3-(2-chloro-4-cyanoanilino)-2-methylpropanoate
CID 114003421
2-(2-chloro-4-cyanoanilino)-3-methylbutanamide
CID 106345598
3-chloro-4-(dicyclopropylmethylamino)benzonitrile
CID 63094126
3-methoxy-4-(3-methylbutan-2-ylamino)benzonitrile
CID 104848054
4-[1-(3-aminophenyl)ethylamino]-3-chlorobenzonitrile
CID 63092617

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(1,1-dimethoxypropan-2-ylamino)benzonitrile?
The IUPAC name of 3-chloro-4-(1,1-dimethoxypropan-2-ylamino)benzonitrile (CID 107807565) is 3-chloro-4-(1,1-dimethoxypropan-2-ylamino)benzonitrile.
What is the SMILES notation for 3-chloro-4-(1,1-dimethoxypropan-2-ylamino)benzonitrile?
The canonical SMILES for 3-chloro-4-(1,1-dimethoxypropan-2-ylamino)benzonitrile is COC(OC)C(C)Nc1ccc(C#N)cc1Cl.
What is the InChIKey of 3-chloro-4-(1,1-dimethoxypropan-2-ylamino)benzonitrile?
The InChIKey is GBVHWBVNRBPFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2/c1-8(12(16-2)17-3)15-11-5-4-9(7-14)6-10(11)13/h4-6,8,12,15H,1-3H3.
What are the key properties of 3-chloro-4-(1,1-dimethoxypropan-2-ylamino)benzonitrile?
3-chloro-4-(1,1-dimethoxypropan-2-ylamino)benzonitrile has a molecular weight of 254.72 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(1,1-dimethoxypropan-2-ylamino)benzonitrile is sourced from PubChem (CID 107807565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).