3-[4-chloro-2-(propylaminomethyl)phenyl]benzonitrile

C17H17ClN2 — CID 66161278

IUPAC3-[4-chloro-2-(propylaminomethyl)phenyl]benzonitrile
SMILESCCCNCc1cc(Cl)ccc1-c1cccc(C#N)c1
InChIInChI=1S/C17H17ClN2/c1-2-8-20-12-15-10-16(18)6-7-17(15)14-5-3-4-13(9-14)11-19/h3-7,9-10,20H,2,8,12H2,1H3
InChIKeyUSEBTLSXCWATMW-UHFFFAOYSA-N
MW284.79 g/mol
LogP4.38
Rot. Bonds5

About 3-[4-chloro-2-(propylaminomethyl)phenyl]benzonitrile

3-[4-chloro-2-(propylaminomethyl)phenyl]benzonitrile (PubChem CID 66161278) has the molecular formula C17H17ClN2 and a molecular weight of 284.79 g/mol. Its IUPAC name is 3-[4-chloro-2-(propylaminomethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name3-[4-chloro-2-(propylaminomethyl)phenyl]benzonitrile
PubChem CID66161278
Molecular FormulaC17H17ClN2
Molecular Weight284.79 g/mol
Exact Mass284.11
IUPAC Name3-[4-chloro-2-(propylaminomethyl)phenyl]benzonitrile
SMILESCCCNCc1cc(Cl)ccc1-c1cccc(C#N)c1
InChIInChI=1S/C17H17ClN2/c1-2-8-20-12-15-10-16(18)6-7-17(15)14-5-3-4-13(9-14)11-19/h3-7,9-10,20H,2,8,12H2,1H3
InChIKeyUSEBTLSXCWATMW-UHFFFAOYSA-N
XLogP4.38
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-2-(propylaminomethyl)phenyl]benzonitrile?
The IUPAC name of 3-[4-chloro-2-(propylaminomethyl)phenyl]benzonitrile (CID 66161278) is 3-[4-chloro-2-(propylaminomethyl)phenyl]benzonitrile.
What is the SMILES notation for 3-[4-chloro-2-(propylaminomethyl)phenyl]benzonitrile?
The canonical SMILES for 3-[4-chloro-2-(propylaminomethyl)phenyl]benzonitrile is CCCNCc1cc(Cl)ccc1-c1cccc(C#N)c1.
What is the InChIKey of 3-[4-chloro-2-(propylaminomethyl)phenyl]benzonitrile?
The InChIKey is USEBTLSXCWATMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2/c1-2-8-20-12-15-10-16(18)6-7-17(15)14-5-3-4-13(9-14)11-19/h3-7,9-10,20H,2,8,12H2,1H3.
What are the key properties of 3-[4-chloro-2-(propylaminomethyl)phenyl]benzonitrile?
3-[4-chloro-2-(propylaminomethyl)phenyl]benzonitrile has a molecular weight of 284.79 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-2-(propylaminomethyl)phenyl]benzonitrile is sourced from PubChem (CID 66161278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).