4-chloro-2-(2-methylidenebutylamino)benzonitrile

C12H13ClN2 — CID 66044755

IUPAC4-chloro-2-(2-methylidenebutylamino)benzonitrile
SMILESC=C(CC)CNc1cc(Cl)ccc1C#N
InChIInChI=1S/C12H13ClN2/c1-3-9(2)8-15-12-6-11(13)5-4-10(12)7-14/h4-6,15H,2-3,8H2,1H3
InChIKeyVISXVXGBFOSISB-UHFFFAOYSA-N
MW220.70 g/mol
LogP3.59
Rot. Bonds4

About 4-chloro-2-(2-methylidenebutylamino)benzonitrile

4-chloro-2-(2-methylidenebutylamino)benzonitrile (PubChem CID 66044755) has the molecular formula C12H13ClN2 and a molecular weight of 220.70 g/mol. Its IUPAC name is 4-chloro-2-(2-methylidenebutylamino)benzonitrile.

Molecular Properties

Compound Name4-chloro-2-(2-methylidenebutylamino)benzonitrile
PubChem CID66044755
Molecular FormulaC12H13ClN2
Molecular Weight220.70 g/mol
Exact Mass220.08
IUPAC Name4-chloro-2-(2-methylidenebutylamino)benzonitrile
SMILESC=C(CC)CNc1cc(Cl)ccc1C#N
InChIInChI=1S/C12H13ClN2/c1-3-9(2)8-15-12-6-11(13)5-4-10(12)7-14/h4-6,15H,2-3,8H2,1H3
InChIKeyVISXVXGBFOSISB-UHFFFAOYSA-N
XLogP3.59
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.70
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 63081915
2-(5-chloro-2-cyanoanilino)acetic acid
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2-bromo-4-chloro-N-(2-methylidenebutyl)aniline
CID 81271581
4-chloro-2-[[(2R)-2-hydroxypropyl]amino]benzonitrile
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4-chloro-2-[2-(2-methylprop-2-enoxy)ethylamino]benzonitrile
CID 113258178
2-(5-chloro-2-cyanoanilino)-N-cycloheptylacetamide
CID 64919202
4-chloro-2-(decylamino)benzonitrile
CID 64919418
2-(5-chloro-2-cyanoanilino)-N-(4-methylphenyl)acetamide
CID 64918984
4-chloro-2-[(2,3-dihydroxy-2-methylpropyl)amino]benzonitrile
CID 66170546
4-chloro-2-[(2-ethoxy-2-methylpropyl)amino]benzonitrile
CID 114942440
4-chloro-2-[3-(ethylamino)propylamino]benzonitrile
CID 63083474
N-(5-chloro-2-cyanophenyl)-2-(5-chloro-2-methylanilino)acetamide
CID 9102944

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2-methylidenebutylamino)benzonitrile?
The IUPAC name of 4-chloro-2-(2-methylidenebutylamino)benzonitrile (CID 66044755) is 4-chloro-2-(2-methylidenebutylamino)benzonitrile.
What is the SMILES notation for 4-chloro-2-(2-methylidenebutylamino)benzonitrile?
The canonical SMILES for 4-chloro-2-(2-methylidenebutylamino)benzonitrile is C=C(CC)CNc1cc(Cl)ccc1C#N.
What is the InChIKey of 4-chloro-2-(2-methylidenebutylamino)benzonitrile?
The InChIKey is VISXVXGBFOSISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2/c1-3-9(2)8-15-12-6-11(13)5-4-10(12)7-14/h4-6,15H,2-3,8H2,1H3.
What are the key properties of 4-chloro-2-(2-methylidenebutylamino)benzonitrile?
4-chloro-2-(2-methylidenebutylamino)benzonitrile has a molecular weight of 220.70 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2-methylidenebutylamino)benzonitrile is sourced from PubChem (CID 66044755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).