2,5-dichloro-N-(oxolan-3-ylmethyl)aniline

C11H13Cl2NO — CID 43191026

IUPAC2,5-dichloro-N-(oxolan-3-ylmethyl)aniline
SMILESClc1ccc(Cl)c(NCC2CCOC2)c1
InChIInChI=1S/C11H13Cl2NO/c12-9-1-2-10(13)11(5-9)14-6-8-3-4-15-7-8/h1-2,5,8,14H,3-4,6-7H2
InChIKeyABTPSZUFQUNHEV-UHFFFAOYSA-N
MW246.14 g/mol
LogP3.44
Rot. Bonds3

About 2,5-dichloro-N-(oxolan-3-ylmethyl)aniline

2,5-dichloro-N-(oxolan-3-ylmethyl)aniline (PubChem CID 43191026) has the molecular formula C11H13Cl2NO and a molecular weight of 246.14 g/mol. Its IUPAC name is 2,5-dichloro-N-(oxolan-3-ylmethyl)aniline.

Molecular Properties

Compound Name2,5-dichloro-N-(oxolan-3-ylmethyl)aniline
PubChem CID43191026
Molecular FormulaC11H13Cl2NO
Molecular Weight246.14 g/mol
Exact Mass245.04
IUPAC Name2,5-dichloro-N-(oxolan-3-ylmethyl)aniline
SMILESClc1ccc(Cl)c(NCC2CCOC2)c1
InChIInChI=1S/C11H13Cl2NO/c12-9-1-2-10(13)11(5-9)14-6-8-3-4-15-7-8/h1-2,5,8,14H,3-4,6-7H2
InChIKeyABTPSZUFQUNHEV-UHFFFAOYSA-N
XLogP3.44
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.14
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-(oxolan-3-ylmethyl)aniline?
The IUPAC name of 2,5-dichloro-N-(oxolan-3-ylmethyl)aniline (CID 43191026) is 2,5-dichloro-N-(oxolan-3-ylmethyl)aniline.
What is the SMILES notation for 2,5-dichloro-N-(oxolan-3-ylmethyl)aniline?
The canonical SMILES for 2,5-dichloro-N-(oxolan-3-ylmethyl)aniline is Clc1ccc(Cl)c(NCC2CCOC2)c1.
What is the InChIKey of 2,5-dichloro-N-(oxolan-3-ylmethyl)aniline?
The InChIKey is ABTPSZUFQUNHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2NO/c12-9-1-2-10(13)11(5-9)14-6-8-3-4-15-7-8/h1-2,5,8,14H,3-4,6-7H2.
What are the key properties of 2,5-dichloro-N-(oxolan-3-ylmethyl)aniline?
2,5-dichloro-N-(oxolan-3-ylmethyl)aniline has a molecular weight of 246.14 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-(oxolan-3-ylmethyl)aniline is sourced from PubChem (CID 43191026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).