4-[(2R)-azetidin-2-yl]-3-chloro-N,N-dimethylaniline;hydrochloride

C11H16Cl2N2 — CID 171197440

IUPAC4-[(2R)-azetidin-2-yl]-3-chloro-N,N-dimethylaniline;hydrochloride
SMILESCN(C)c1ccc([C@H]2CCN2)c(Cl)c1.Cl
InChIInChI=1S/C11H15ClN2.ClH/c1-14(2)8-3-4-9(10(12)7-8)11-5-6-13-11;/h3-4,7,11,13H,5-6H2,1-2H3;1H/t11-;/m1./s1
InChIKeyVGBKYBLLCVJWEE-RFVHGSKJSA-N
MW247.17 g/mol
LogP2.86
Rot. Bonds2

About 4-[(2R)-azetidin-2-yl]-3-chloro-N,N-dimethylaniline;hydrochloride

4-[(2R)-azetidin-2-yl]-3-chloro-N,N-dimethylaniline;hydrochloride (PubChem CID 171197440) has the molecular formula C11H16Cl2N2 and a molecular weight of 247.17 g/mol. Its IUPAC name is 4-[(2R)-azetidin-2-yl]-3-chloro-N,N-dimethylaniline;hydrochloride.

Molecular Properties

Compound Name4-[(2R)-azetidin-2-yl]-3-chloro-N,N-dimethylaniline;hydrochloride
PubChem CID171197440
Molecular FormulaC11H16Cl2N2
Molecular Weight247.17 g/mol
Exact Mass246.07
IUPAC Name4-[(2R)-azetidin-2-yl]-3-chloro-N,N-dimethylaniline;hydrochloride
SMILESCN(C)c1ccc([C@H]2CCN2)c(Cl)c1.Cl
InChIInChI=1S/C11H15ClN2.ClH/c1-14(2)8-3-4-9(10(12)7-8)11-5-6-13-11;/h3-4,7,11,13H,5-6H2,1-2H3;1H/t11-;/m1./s1
InChIKeyVGBKYBLLCVJWEE-RFVHGSKJSA-N
XLogP2.86
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.17
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-azetidin-2-yl]-3-chloro-N,N-dimethylaniline;hydrochloride?
The IUPAC name of 4-[(2R)-azetidin-2-yl]-3-chloro-N,N-dimethylaniline;hydrochloride (CID 171197440) is 4-[(2R)-azetidin-2-yl]-3-chloro-N,N-dimethylaniline;hydrochloride.
What is the SMILES notation for 4-[(2R)-azetidin-2-yl]-3-chloro-N,N-dimethylaniline;hydrochloride?
The canonical SMILES for 4-[(2R)-azetidin-2-yl]-3-chloro-N,N-dimethylaniline;hydrochloride is CN(C)c1ccc([C@H]2CCN2)c(Cl)c1.Cl.
What is the InChIKey of 4-[(2R)-azetidin-2-yl]-3-chloro-N,N-dimethylaniline;hydrochloride?
The InChIKey is VGBKYBLLCVJWEE-RFVHGSKJSA-N. The full InChI is InChI=1S/C11H15ClN2.ClH/c1-14(2)8-3-4-9(10(12)7-8)11-5-6-13-11;/h3-4,7,11,13H,5-6H2,1-2H3;1H/t11-;/m1./s1.
What are the key properties of 4-[(2R)-azetidin-2-yl]-3-chloro-N,N-dimethylaniline;hydrochloride?
4-[(2R)-azetidin-2-yl]-3-chloro-N,N-dimethylaniline;hydrochloride has a molecular weight of 247.17 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-azetidin-2-yl]-3-chloro-N,N-dimethylaniline;hydrochloride is sourced from PubChem (CID 171197440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).