3,5-dichloro-4-(3,4-dimethoxypyrrolidin-1-yl)aniline

C12H16Cl2N2O2 — CID 106890894

IUPAC3,5-dichloro-4-(3,4-dimethoxypyrrolidin-1-yl)aniline
SMILESCOC1CN(c2c(Cl)cc(N)cc2Cl)CC1OC
InChIInChI=1S/C12H16Cl2N2O2/c1-17-10-5-16(6-11(10)18-2)12-8(13)3-7(15)4-9(12)14/h3-4,10-11H,5-6,15H2,1-2H3
InChIKeyWHHXIUNUCLWIJI-UHFFFAOYSA-N
MW291.18 g/mol
LogP2.43
Rot. Bonds3

About 3,5-dichloro-4-(3,4-dimethoxypyrrolidin-1-yl)aniline

3,5-dichloro-4-(3,4-dimethoxypyrrolidin-1-yl)aniline (PubChem CID 106890894) has the molecular formula C12H16Cl2N2O2 and a molecular weight of 291.18 g/mol. Its IUPAC name is 3,5-dichloro-4-(3,4-dimethoxypyrrolidin-1-yl)aniline.

Molecular Properties

Compound Name3,5-dichloro-4-(3,4-dimethoxypyrrolidin-1-yl)aniline
PubChem CID106890894
Molecular FormulaC12H16Cl2N2O2
Molecular Weight291.18 g/mol
Exact Mass290.06
IUPAC Name3,5-dichloro-4-(3,4-dimethoxypyrrolidin-1-yl)aniline
SMILESCOC1CN(c2c(Cl)cc(N)cc2Cl)CC1OC
InChIInChI=1S/C12H16Cl2N2O2/c1-17-10-5-16(6-11(10)18-2)12-8(13)3-7(15)4-9(12)14/h3-4,10-11H,5-6,15H2,1-2H3
InChIKeyWHHXIUNUCLWIJI-UHFFFAOYSA-N
XLogP2.43
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.18
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-(3,4-dimethoxypyrrolidin-1-yl)aniline?
The IUPAC name of 3,5-dichloro-4-(3,4-dimethoxypyrrolidin-1-yl)aniline (CID 106890894) is 3,5-dichloro-4-(3,4-dimethoxypyrrolidin-1-yl)aniline.
What is the SMILES notation for 3,5-dichloro-4-(3,4-dimethoxypyrrolidin-1-yl)aniline?
The canonical SMILES for 3,5-dichloro-4-(3,4-dimethoxypyrrolidin-1-yl)aniline is COC1CN(c2c(Cl)cc(N)cc2Cl)CC1OC.
What is the InChIKey of 3,5-dichloro-4-(3,4-dimethoxypyrrolidin-1-yl)aniline?
The InChIKey is WHHXIUNUCLWIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2N2O2/c1-17-10-5-16(6-11(10)18-2)12-8(13)3-7(15)4-9(12)14/h3-4,10-11H,5-6,15H2,1-2H3.
What are the key properties of 3,5-dichloro-4-(3,4-dimethoxypyrrolidin-1-yl)aniline?
3,5-dichloro-4-(3,4-dimethoxypyrrolidin-1-yl)aniline has a molecular weight of 291.18 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-(3,4-dimethoxypyrrolidin-1-yl)aniline is sourced from PubChem (CID 106890894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).