4-[(3R,4R)-3,4-dimethoxypyrrolidin-1-yl]aniline

C12H18N2O2 — CID 129414434

IUPAC4-[(3R,4R)-3,4-dimethoxypyrrolidin-1-yl]aniline
SMILESCO[C@@H]1CN(c2ccc(N)cc2)C[C@H]1OC
InChIInChI=1S/C12H18N2O2/c1-15-11-7-14(8-12(11)16-2)10-5-3-9(13)4-6-10/h3-6,11-12H,7-8,13H2,1-2H3/t11-,12-/m1/s1
InChIKeyUQPBKPAXHRNTNW-VXGBXAGGSA-N
MW222.29 g/mol
LogP1.12
Rot. Bonds3

About 4-[(3R,4R)-3,4-dimethoxypyrrolidin-1-yl]aniline

4-[(3R,4R)-3,4-dimethoxypyrrolidin-1-yl]aniline (PubChem CID 129414434) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 4-[(3R,4R)-3,4-dimethoxypyrrolidin-1-yl]aniline.

Molecular Properties

Compound Name4-[(3R,4R)-3,4-dimethoxypyrrolidin-1-yl]aniline
PubChem CID129414434
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name4-[(3R,4R)-3,4-dimethoxypyrrolidin-1-yl]aniline
SMILESCO[C@@H]1CN(c2ccc(N)cc2)C[C@H]1OC
InChIInChI=1S/C12H18N2O2/c1-15-11-7-14(8-12(11)16-2)10-5-3-9(13)4-6-10/h3-6,11-12H,7-8,13H2,1-2H3/t11-,12-/m1/s1
InChIKeyUQPBKPAXHRNTNW-VXGBXAGGSA-N
XLogP1.12
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.12
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': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R,4R)-3,4-dimethoxypyrrolidin-1-yl]aniline?
The IUPAC name of 4-[(3R,4R)-3,4-dimethoxypyrrolidin-1-yl]aniline (CID 129414434) is 4-[(3R,4R)-3,4-dimethoxypyrrolidin-1-yl]aniline.
What is the SMILES notation for 4-[(3R,4R)-3,4-dimethoxypyrrolidin-1-yl]aniline?
The canonical SMILES for 4-[(3R,4R)-3,4-dimethoxypyrrolidin-1-yl]aniline is CO[C@@H]1CN(c2ccc(N)cc2)C[C@H]1OC.
What is the InChIKey of 4-[(3R,4R)-3,4-dimethoxypyrrolidin-1-yl]aniline?
The InChIKey is UQPBKPAXHRNTNW-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-15-11-7-14(8-12(11)16-2)10-5-3-9(13)4-6-10/h3-6,11-12H,7-8,13H2,1-2H3/t11-,12-/m1/s1.
What are the key properties of 4-[(3R,4R)-3,4-dimethoxypyrrolidin-1-yl]aniline?
4-[(3R,4R)-3,4-dimethoxypyrrolidin-1-yl]aniline has a molecular weight of 222.29 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,4R)-3,4-dimethoxypyrrolidin-1-yl]aniline is sourced from PubChem (CID 129414434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).