5-[(chloroamino)methyl]-2-(4,4-dimethylpiperidin-1-yl)benzonitrile

C15H20ClN3 — CID 89489041

IUPAC5-[(chloroamino)methyl]-2-(4,4-dimethylpiperidin-1-yl)benzonitrile
SMILESCC1(C)CCN(c2ccc(CNCl)cc2C#N)CC1
InChIInChI=1S/C15H20ClN3/c1-15(2)5-7-19(8-6-15)14-4-3-12(11-18-16)9-13(14)10-17/h3-4,9,18H,5-8,11H2,1-2H3
InChIKeyZLPASXKCCWUKJQ-UHFFFAOYSA-N
MW277.80 g/mol
LogP3.43
Rot. Bonds3

About 5-[(chloroamino)methyl]-2-(4,4-dimethylpiperidin-1-yl)benzonitrile

5-[(chloroamino)methyl]-2-(4,4-dimethylpiperidin-1-yl)benzonitrile (PubChem CID 89489041) has the molecular formula C15H20ClN3 and a molecular weight of 277.80 g/mol. Its IUPAC name is 5-[(chloroamino)methyl]-2-(4,4-dimethylpiperidin-1-yl)benzonitrile.

Molecular Properties

Compound Name5-[(chloroamino)methyl]-2-(4,4-dimethylpiperidin-1-yl)benzonitrile
PubChem CID89489041
Molecular FormulaC15H20ClN3
Molecular Weight277.80 g/mol
Exact Mass277.13
IUPAC Name5-[(chloroamino)methyl]-2-(4,4-dimethylpiperidin-1-yl)benzonitrile
SMILESCC1(C)CCN(c2ccc(CNCl)cc2C#N)CC1
InChIInChI=1S/C15H20ClN3/c1-15(2)5-7-19(8-6-15)14-4-3-12(11-18-16)9-13(14)10-17/h3-4,9,18H,5-8,11H2,1-2H3
InChIKeyZLPASXKCCWUKJQ-UHFFFAOYSA-N
XLogP3.43
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.80
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(chloroamino)methyl]-2-(4,4-dimethylpiperidin-1-yl)benzonitrile?
The IUPAC name of 5-[(chloroamino)methyl]-2-(4,4-dimethylpiperidin-1-yl)benzonitrile (CID 89489041) is 5-[(chloroamino)methyl]-2-(4,4-dimethylpiperidin-1-yl)benzonitrile.
What is the SMILES notation for 5-[(chloroamino)methyl]-2-(4,4-dimethylpiperidin-1-yl)benzonitrile?
The canonical SMILES for 5-[(chloroamino)methyl]-2-(4,4-dimethylpiperidin-1-yl)benzonitrile is CC1(C)CCN(c2ccc(CNCl)cc2C#N)CC1.
What is the InChIKey of 5-[(chloroamino)methyl]-2-(4,4-dimethylpiperidin-1-yl)benzonitrile?
The InChIKey is ZLPASXKCCWUKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3/c1-15(2)5-7-19(8-6-15)14-4-3-12(11-18-16)9-13(14)10-17/h3-4,9,18H,5-8,11H2,1-2H3.
What are the key properties of 5-[(chloroamino)methyl]-2-(4,4-dimethylpiperidin-1-yl)benzonitrile?
5-[(chloroamino)methyl]-2-(4,4-dimethylpiperidin-1-yl)benzonitrile has a molecular weight of 277.80 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(chloroamino)methyl]-2-(4,4-dimethylpiperidin-1-yl)benzonitrile is sourced from PubChem (CID 89489041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).