3-[4-(chloromethyl)-3-methyl-N-(pyridin-3-ylmethyl)anilino]propanenitrile

C17H18ClN3 — CID 62129965

IUPAC3-[4-(chloromethyl)-3-methyl-N-(pyridin-3-ylmethyl)anilino]propanenitrile
SMILESCc1cc(N(CCC#N)Cc2cccnc2)ccc1CCl
InChIInChI=1S/C17H18ClN3/c1-14-10-17(6-5-16(14)11-18)21(9-3-7-19)13-15-4-2-8-20-12-15/h2,4-6,8,10,12H,3,9,11,13H2,1H3
InChIKeyXMBFOMBFZWGAPM-UHFFFAOYSA-N
MW299.81 g/mol
LogP4.05
Rot. Bonds6

About 3-[4-(chloromethyl)-3-methyl-N-(pyridin-3-ylmethyl)anilino]propanenitrile

3-[4-(chloromethyl)-3-methyl-N-(pyridin-3-ylmethyl)anilino]propanenitrile (PubChem CID 62129965) has the molecular formula C17H18ClN3 and a molecular weight of 299.81 g/mol. Its IUPAC name is 3-[4-(chloromethyl)-3-methyl-N-(pyridin-3-ylmethyl)anilino]propanenitrile.

Molecular Properties

Compound Name3-[4-(chloromethyl)-3-methyl-N-(pyridin-3-ylmethyl)anilino]propanenitrile
PubChem CID62129965
Molecular FormulaC17H18ClN3
Molecular Weight299.81 g/mol
Exact Mass299.12
IUPAC Name3-[4-(chloromethyl)-3-methyl-N-(pyridin-3-ylmethyl)anilino]propanenitrile
SMILESCc1cc(N(CCC#N)Cc2cccnc2)ccc1CCl
InChIInChI=1S/C17H18ClN3/c1-14-10-17(6-5-16(14)11-18)21(9-3-7-19)13-15-4-2-8-20-12-15/h2,4-6,8,10,12H,3,9,11,13H2,1H3
InChIKeyXMBFOMBFZWGAPM-UHFFFAOYSA-N
XLogP4.05
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.81
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(chloromethyl)-3-methyl-N-(pyridin-3-ylmethyl)anilino]propanenitrile?
The IUPAC name of 3-[4-(chloromethyl)-3-methyl-N-(pyridin-3-ylmethyl)anilino]propanenitrile (CID 62129965) is 3-[4-(chloromethyl)-3-methyl-N-(pyridin-3-ylmethyl)anilino]propanenitrile.
What is the SMILES notation for 3-[4-(chloromethyl)-3-methyl-N-(pyridin-3-ylmethyl)anilino]propanenitrile?
The canonical SMILES for 3-[4-(chloromethyl)-3-methyl-N-(pyridin-3-ylmethyl)anilino]propanenitrile is Cc1cc(N(CCC#N)Cc2cccnc2)ccc1CCl.
What is the InChIKey of 3-[4-(chloromethyl)-3-methyl-N-(pyridin-3-ylmethyl)anilino]propanenitrile?
The InChIKey is XMBFOMBFZWGAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3/c1-14-10-17(6-5-16(14)11-18)21(9-3-7-19)13-15-4-2-8-20-12-15/h2,4-6,8,10,12H,3,9,11,13H2,1H3.
What are the key properties of 3-[4-(chloromethyl)-3-methyl-N-(pyridin-3-ylmethyl)anilino]propanenitrile?
3-[4-(chloromethyl)-3-methyl-N-(pyridin-3-ylmethyl)anilino]propanenitrile has a molecular weight of 299.81 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(chloromethyl)-3-methyl-N-(pyridin-3-ylmethyl)anilino]propanenitrile is sourced from PubChem (CID 62129965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).