4-chloro-2-[4-(ethylamino)-1-pyridin-2-ylbutoxy]benzonitrile

C18H20ClN3O — CID 10131541

IUPAC4-chloro-2-[4-(ethylamino)-1-pyridin-2-ylbutoxy]benzonitrile
SMILESCCNCCCC(Oc1cc(Cl)ccc1C#N)c1ccccn1
InChIInChI=1S/C18H20ClN3O/c1-2-21-10-5-7-17(16-6-3-4-11-22-16)23-18-12-15(19)9-8-14(18)13-20/h3-4,6,8-9,11-12,17,21H,2,5,7,10H2,1H3
InChIKeyZOXZOHSSFMBIBR-UHFFFAOYSA-N
MW329.83 g/mol
LogP4.12
Rot. Bonds8

About 4-chloro-2-[4-(ethylamino)-1-pyridin-2-ylbutoxy]benzonitrile

4-chloro-2-[4-(ethylamino)-1-pyridin-2-ylbutoxy]benzonitrile (PubChem CID 10131541) has the molecular formula C18H20ClN3O and a molecular weight of 329.83 g/mol. Its IUPAC name is 4-chloro-2-[4-(ethylamino)-1-pyridin-2-ylbutoxy]benzonitrile.

Molecular Properties

Compound Name4-chloro-2-[4-(ethylamino)-1-pyridin-2-ylbutoxy]benzonitrile
PubChem CID10131541
Molecular FormulaC18H20ClN3O
Molecular Weight329.83 g/mol
Exact Mass329.13
IUPAC Name4-chloro-2-[4-(ethylamino)-1-pyridin-2-ylbutoxy]benzonitrile
SMILESCCNCCCC(Oc1cc(Cl)ccc1C#N)c1ccccn1
InChIInChI=1S/C18H20ClN3O/c1-2-21-10-5-7-17(16-6-3-4-11-22-16)23-18-12-15(19)9-8-14(18)13-20/h3-4,6,8-9,11-12,17,21H,2,5,7,10H2,1H3
InChIKeyZOXZOHSSFMBIBR-UHFFFAOYSA-N
XLogP4.12
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.83
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-chloro-2-[4-(ethylamino)-1-pyridin-2-ylbutoxy]benzonitrile?
The IUPAC name of 4-chloro-2-[4-(ethylamino)-1-pyridin-2-ylbutoxy]benzonitrile (CID 10131541) is 4-chloro-2-[4-(ethylamino)-1-pyridin-2-ylbutoxy]benzonitrile.
What is the SMILES notation for 4-chloro-2-[4-(ethylamino)-1-pyridin-2-ylbutoxy]benzonitrile?
The canonical SMILES for 4-chloro-2-[4-(ethylamino)-1-pyridin-2-ylbutoxy]benzonitrile is CCNCCCC(Oc1cc(Cl)ccc1C#N)c1ccccn1.
What is the InChIKey of 4-chloro-2-[4-(ethylamino)-1-pyridin-2-ylbutoxy]benzonitrile?
The InChIKey is ZOXZOHSSFMBIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O/c1-2-21-10-5-7-17(16-6-3-4-11-22-16)23-18-12-15(19)9-8-14(18)13-20/h3-4,6,8-9,11-12,17,21H,2,5,7,10H2,1H3.
What are the key properties of 4-chloro-2-[4-(ethylamino)-1-pyridin-2-ylbutoxy]benzonitrile?
4-chloro-2-[4-(ethylamino)-1-pyridin-2-ylbutoxy]benzonitrile has a molecular weight of 329.83 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[4-(ethylamino)-1-pyridin-2-ylbutoxy]benzonitrile is sourced from PubChem (CID 10131541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).