3-(3-chloro-4-methylanilino)butanenitrile

C11H13ClN2 — CID 60913639

IUPAC3-(3-chloro-4-methylanilino)butanenitrile
SMILESCc1ccc(NC(C)CC#N)cc1Cl
InChIInChI=1S/C11H13ClN2/c1-8-3-4-10(7-11(8)12)14-9(2)5-6-13/h3-4,7,9,14H,5H2,1-2H3
InChIKeyZZZUBTDHYXZNDD-UHFFFAOYSA-N
MW208.69 g/mol
LogP3.36
Rot. Bonds3

About 3-(3-chloro-4-methylanilino)butanenitrile

3-(3-chloro-4-methylanilino)butanenitrile (PubChem CID 60913639) has the molecular formula C11H13ClN2 and a molecular weight of 208.69 g/mol. Its IUPAC name is 3-(3-chloro-4-methylanilino)butanenitrile.

Molecular Properties

Compound Name3-(3-chloro-4-methylanilino)butanenitrile
PubChem CID60913639
Molecular FormulaC11H13ClN2
Molecular Weight208.69 g/mol
Exact Mass208.08
IUPAC Name3-(3-chloro-4-methylanilino)butanenitrile
SMILESCc1ccc(NC(C)CC#N)cc1Cl
InChIInChI=1S/C11H13ClN2/c1-8-3-4-10(7-11(8)12)14-9(2)5-6-13/h3-4,7,9,14H,5H2,1-2H3
InChIKeyZZZUBTDHYXZNDD-UHFFFAOYSA-N
XLogP3.36
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.69
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-chloro-4-fluoroanilino)butanenitrile
CID 78956352
3-(4-chloro-3-fluoroanilino)butanenitrile
CID 61467128
3-chloro-4-methyl-N-(2-methyl-1-phenylpropyl)aniline
CID 43757448
3-chloro-N-[1-(2-fluorophenyl)propan-2-yl]-4-methylaniline
CID 114827877
3-(5-fluoro-2-methylanilino)butanenitrile
CID 60912790
3-(3,5-difluoroanilino)butanenitrile
CID 60913129
3-(2-chloro-5-iodoanilino)butanenitrile
CID 130499003
N-[3-(1-cyanopropan-2-ylamino)phenyl]acetamide
CID 60914306
3-(3,4-dimethylanilino)-3-phenylpropanenitrile
CID 55117815
3-chloro-4-methyl-N-(1-piperidin-2-ylpropan-2-yl)aniline
CID 79549743
2-chloro-4-[[(2R)-1-methoxypropan-2-yl]amino]benzonitrile
CID 94473129
2-(3-chloro-4-methylanilino)-N-propylpropanamide
CID 43086867

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methylanilino)butanenitrile?
The IUPAC name of 3-(3-chloro-4-methylanilino)butanenitrile (CID 60913639) is 3-(3-chloro-4-methylanilino)butanenitrile.
What is the SMILES notation for 3-(3-chloro-4-methylanilino)butanenitrile?
The canonical SMILES for 3-(3-chloro-4-methylanilino)butanenitrile is Cc1ccc(NC(C)CC#N)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methylanilino)butanenitrile?
The InChIKey is ZZZUBTDHYXZNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2/c1-8-3-4-10(7-11(8)12)14-9(2)5-6-13/h3-4,7,9,14H,5H2,1-2H3.
What are the key properties of 3-(3-chloro-4-methylanilino)butanenitrile?
3-(3-chloro-4-methylanilino)butanenitrile has a molecular weight of 208.69 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methylanilino)butanenitrile is sourced from PubChem (CID 60913639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).