1-chloro-3-(3-chloro-2-pyrrolidin-1-ylanilino)propan-2-ol

C13H18Cl2N2O — CID 168637300

IUPAC1-chloro-3-(3-chloro-2-pyrrolidin-1-ylanilino)propan-2-ol
SMILESOC(CCl)CNc1cccc(Cl)c1N1CCCC1
InChIInChI=1S/C13H18Cl2N2O/c14-8-10(18)9-16-12-5-3-4-11(15)13(12)17-6-1-2-7-17/h3-5,10,16,18H,1-2,6-9H2
InChIKeyVBQIFOJMICXZJV-UHFFFAOYSA-N
MW289.21 g/mol
LogP2.95
Rot. Bonds5

About 1-chloro-3-(3-chloro-2-pyrrolidin-1-ylanilino)propan-2-ol

1-chloro-3-(3-chloro-2-pyrrolidin-1-ylanilino)propan-2-ol (PubChem CID 168637300) has the molecular formula C13H18Cl2N2O and a molecular weight of 289.21 g/mol. Its IUPAC name is 1-chloro-3-(3-chloro-2-pyrrolidin-1-ylanilino)propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-(3-chloro-2-pyrrolidin-1-ylanilino)propan-2-ol
PubChem CID168637300
Molecular FormulaC13H18Cl2N2O
Molecular Weight289.21 g/mol
Exact Mass288.08
IUPAC Name1-chloro-3-(3-chloro-2-pyrrolidin-1-ylanilino)propan-2-ol
SMILESOC(CCl)CNc1cccc(Cl)c1N1CCCC1
InChIInChI=1S/C13H18Cl2N2O/c14-8-10(18)9-16-12-5-3-4-11(15)13(12)17-6-1-2-7-17/h3-5,10,16,18H,1-2,6-9H2
InChIKeyVBQIFOJMICXZJV-UHFFFAOYSA-N
XLogP2.95
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.21
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(3-chloro-2-pyrrolidin-1-ylanilino)propan-2-ol?
The IUPAC name of 1-chloro-3-(3-chloro-2-pyrrolidin-1-ylanilino)propan-2-ol (CID 168637300) is 1-chloro-3-(3-chloro-2-pyrrolidin-1-ylanilino)propan-2-ol.
What is the SMILES notation for 1-chloro-3-(3-chloro-2-pyrrolidin-1-ylanilino)propan-2-ol?
The canonical SMILES for 1-chloro-3-(3-chloro-2-pyrrolidin-1-ylanilino)propan-2-ol is OC(CCl)CNc1cccc(Cl)c1N1CCCC1.
What is the InChIKey of 1-chloro-3-(3-chloro-2-pyrrolidin-1-ylanilino)propan-2-ol?
The InChIKey is VBQIFOJMICXZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2N2O/c14-8-10(18)9-16-12-5-3-4-11(15)13(12)17-6-1-2-7-17/h3-5,10,16,18H,1-2,6-9H2.
What are the key properties of 1-chloro-3-(3-chloro-2-pyrrolidin-1-ylanilino)propan-2-ol?
1-chloro-3-(3-chloro-2-pyrrolidin-1-ylanilino)propan-2-ol has a molecular weight of 289.21 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(3-chloro-2-pyrrolidin-1-ylanilino)propan-2-ol is sourced from PubChem (CID 168637300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).