3-[5-chloro-2-(chloromethyl)-N-(2-methylpropyl)anilino]propanenitrile

C14H18Cl2N2 — CID 114846568

IUPAC3-[5-chloro-2-(chloromethyl)-N-(2-methylpropyl)anilino]propanenitrile
SMILESCC(C)CN(CCC#N)c1cc(Cl)ccc1CCl
InChIInChI=1S/C14H18Cl2N2/c1-11(2)10-18(7-3-6-17)14-8-13(16)5-4-12(14)9-15/h4-5,8,11H,3,7,9-10H2,1-2H3
InChIKeyUBOCWIKAUYGFDF-UHFFFAOYSA-N
MW285.22 g/mol
LogP4.45
Rot. Bonds6

About 3-[5-chloro-2-(chloromethyl)-N-(2-methylpropyl)anilino]propanenitrile

3-[5-chloro-2-(chloromethyl)-N-(2-methylpropyl)anilino]propanenitrile (PubChem CID 114846568) has the molecular formula C14H18Cl2N2 and a molecular weight of 285.22 g/mol. Its IUPAC name is 3-[5-chloro-2-(chloromethyl)-N-(2-methylpropyl)anilino]propanenitrile.

Molecular Properties

Compound Name3-[5-chloro-2-(chloromethyl)-N-(2-methylpropyl)anilino]propanenitrile
PubChem CID114846568
Molecular FormulaC14H18Cl2N2
Molecular Weight285.22 g/mol
Exact Mass284.08
IUPAC Name3-[5-chloro-2-(chloromethyl)-N-(2-methylpropyl)anilino]propanenitrile
SMILESCC(C)CN(CCC#N)c1cc(Cl)ccc1CCl
InChIInChI=1S/C14H18Cl2N2/c1-11(2)10-18(7-3-6-17)14-8-13(16)5-4-12(14)9-15/h4-5,8,11H,3,7,9-10H2,1-2H3
InChIKeyUBOCWIKAUYGFDF-UHFFFAOYSA-N
XLogP4.45
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.22
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-(chloromethyl)-N,N-bis(2-methylpropyl)aniline
CID 114846444
3-[5-chloro-2-formyl-N-(2-methylpropyl)anilino]propanenitrile
CID 114844199
5-chloro-2-(chloromethyl)-N-methyl-N-(2-methylpropyl)aniline
CID 114846372
3-(N-[5-chloro-2-(chloromethyl)phenyl]anilino)propanenitrile
CID 114846328
3-[4-[(1R)-1-aminoethyl]-2-fluoro-N-(2-methylpropyl)anilino]propanenitrile
CID 63368817
5-chloro-2-(chloromethyl)-N,N-bis(2-methoxyethyl)aniline
CID 114846465
5-chloro-N-(2-methoxyethyl)-N-(2-methylpropyl)-2-[(propan-2-ylamino)methyl]aniline
CID 114849511
3-[2-[(1S)-1-aminopropyl]-N-(2-methylpropyl)anilino]propanenitrile
CID 103958768
5-chloro-2-(chloromethyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline
CID 114846814
4-chloro-2-(chloromethyl)-N-(2-methylpropyl)-N-propan-2-ylaniline
CID 114846541
3-[5-chloro-2-methyl-N-(2-methylpropyl)anilino]propanoic acid
CID 82319242
3-[(2,5-dichlorophenyl)methyl-propan-2-ylamino]propanenitrile
CID 65317902

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-(chloromethyl)-N-(2-methylpropyl)anilino]propanenitrile?
The IUPAC name of 3-[5-chloro-2-(chloromethyl)-N-(2-methylpropyl)anilino]propanenitrile (CID 114846568) is 3-[5-chloro-2-(chloromethyl)-N-(2-methylpropyl)anilino]propanenitrile.
What is the SMILES notation for 3-[5-chloro-2-(chloromethyl)-N-(2-methylpropyl)anilino]propanenitrile?
The canonical SMILES for 3-[5-chloro-2-(chloromethyl)-N-(2-methylpropyl)anilino]propanenitrile is CC(C)CN(CCC#N)c1cc(Cl)ccc1CCl.
What is the InChIKey of 3-[5-chloro-2-(chloromethyl)-N-(2-methylpropyl)anilino]propanenitrile?
The InChIKey is UBOCWIKAUYGFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2N2/c1-11(2)10-18(7-3-6-17)14-8-13(16)5-4-12(14)9-15/h4-5,8,11H,3,7,9-10H2,1-2H3.
What are the key properties of 3-[5-chloro-2-(chloromethyl)-N-(2-methylpropyl)anilino]propanenitrile?
3-[5-chloro-2-(chloromethyl)-N-(2-methylpropyl)anilino]propanenitrile has a molecular weight of 285.22 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-(chloromethyl)-N-(2-methylpropyl)anilino]propanenitrile is sourced from PubChem (CID 114846568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).