3-chloro-1-N-(2-methyloxolan-3-yl)benzene-1,2-diamine

C11H15ClN2O — CID 104834789

IUPAC3-chloro-1-N-(2-methyloxolan-3-yl)benzene-1,2-diamine
SMILESCC1OCCC1Nc1cccc(Cl)c1N
InChIInChI=1S/C11H15ClN2O/c1-7-9(5-6-15-7)14-10-4-2-3-8(12)11(10)13/h2-4,7,9,14H,5-6,13H2,1H3
InChIKeyRDEXSXNQESXQHX-UHFFFAOYSA-N
MW226.71 g/mol
LogP2.51
Rot. Bonds2

About 3-chloro-1-N-(2-methyloxolan-3-yl)benzene-1,2-diamine

3-chloro-1-N-(2-methyloxolan-3-yl)benzene-1,2-diamine (PubChem CID 104834789) has the molecular formula C11H15ClN2O and a molecular weight of 226.71 g/mol. Its IUPAC name is 3-chloro-1-N-(2-methyloxolan-3-yl)benzene-1,2-diamine.

Molecular Properties

Compound Name3-chloro-1-N-(2-methyloxolan-3-yl)benzene-1,2-diamine
PubChem CID104834789
Molecular FormulaC11H15ClN2O
Molecular Weight226.71 g/mol
Exact Mass226.09
IUPAC Name3-chloro-1-N-(2-methyloxolan-3-yl)benzene-1,2-diamine
SMILESCC1OCCC1Nc1cccc(Cl)c1N
InChIInChI=1S/C11H15ClN2O/c1-7-9(5-6-15-7)14-10-4-2-3-8(12)11(10)13/h2-4,7,9,14H,5-6,13H2,1H3
InChIKeyRDEXSXNQESXQHX-UHFFFAOYSA-N
XLogP2.51
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.71
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-N-(2-methyloxolan-3-yl)benzene-1,2-diamine?
The IUPAC name of 3-chloro-1-N-(2-methyloxolan-3-yl)benzene-1,2-diamine (CID 104834789) is 3-chloro-1-N-(2-methyloxolan-3-yl)benzene-1,2-diamine.
What is the SMILES notation for 3-chloro-1-N-(2-methyloxolan-3-yl)benzene-1,2-diamine?
The canonical SMILES for 3-chloro-1-N-(2-methyloxolan-3-yl)benzene-1,2-diamine is CC1OCCC1Nc1cccc(Cl)c1N.
What is the InChIKey of 3-chloro-1-N-(2-methyloxolan-3-yl)benzene-1,2-diamine?
The InChIKey is RDEXSXNQESXQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O/c1-7-9(5-6-15-7)14-10-4-2-3-8(12)11(10)13/h2-4,7,9,14H,5-6,13H2,1H3.
What are the key properties of 3-chloro-1-N-(2-methyloxolan-3-yl)benzene-1,2-diamine?
3-chloro-1-N-(2-methyloxolan-3-yl)benzene-1,2-diamine has a molecular weight of 226.71 g/mol, XLogP of 2.51, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-N-(2-methyloxolan-3-yl)benzene-1,2-diamine is sourced from PubChem (CID 104834789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).