3-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)anilino]propane-1,2-diol

C15H23ClN2O3 — CID 168596937

IUPAC3-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)anilino]propane-1,2-diol
SMILESOCC(O)CNc1ccc(OCCN2CCCC2)c(Cl)c1
InChIInChI=1S/C15H23ClN2O3/c16-14-9-12(17-10-13(20)11-19)3-4-15(14)21-8-7-18-5-1-2-6-18/h3-4,9,13,17,19-20H,1-2,5-8,10-11H2
InChIKeyFTLJPMQJRFCFQN-UHFFFAOYSA-N
MW314.81 g/mol
LogP1.58
Rot. Bonds8

About 3-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)anilino]propane-1,2-diol

3-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)anilino]propane-1,2-diol (PubChem CID 168596937) has the molecular formula C15H23ClN2O3 and a molecular weight of 314.81 g/mol. Its IUPAC name is 3-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)anilino]propane-1,2-diol.

Molecular Properties

Compound Name3-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)anilino]propane-1,2-diol
PubChem CID168596937
Molecular FormulaC15H23ClN2O3
Molecular Weight314.81 g/mol
Exact Mass314.14
IUPAC Name3-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)anilino]propane-1,2-diol
SMILESOCC(O)CNc1ccc(OCCN2CCCC2)c(Cl)c1
InChIInChI=1S/C15H23ClN2O3/c16-14-9-12(17-10-13(20)11-19)3-4-15(14)21-8-7-18-5-1-2-6-18/h3-4,9,13,17,19-20H,1-2,5-8,10-11H2
InChIKeyFTLJPMQJRFCFQN-UHFFFAOYSA-N
XLogP1.58
TPSA64.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.81
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[[3-chloro-4-(2-piperidin-1-ylethoxy)anilino]methylidene]propanedinitrile
CID 168544057
1-[3-chloro-4-(2-piperidin-1-ylethoxy)phenyl]-N-methylethanamine
CID 62911050
3-[3-chloro-4-(3,4-dimethylphenoxy)anilino]propane-1,2-diol
CID 168596712
3-chloro-4-methoxy-N-(2-piperidin-1-ylethyl)aniline
CID 54806952
N-[3-chloro-4-(2-piperidin-1-ylethoxy)phenyl]-2-[2-chloro-4-(trifluoromethyl)phenoxy]acetamide
CID 10390905
1-chloro-3-(3-chloro-4-pyrrolidin-1-ylanilino)propan-2-ol
CID 168637936
3-[3-(piperidin-1-ylmethyl)anilino]propane-1,2-diol
CID 168593426
1-[2-(4-benzyl-2-chlorophenoxy)ethyl]pyrrolidine
CID 10852867
1-[2-(4-azido-2-chlorophenoxy)ethyl]piperidine
CID 150844111
3-(3-bromo-4-chloroanilino)propane-1,2-diol
CID 82850538
1-[2-(2-bromo-4-chlorophenoxy)ethyl]piperidine
CID 803399
[3-chloro-4-(3-pyrrolidin-1-ylpropoxy)phenyl]boronic acid
CID 91759291

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)anilino]propane-1,2-diol?
The IUPAC name of 3-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)anilino]propane-1,2-diol (CID 168596937) is 3-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)anilino]propane-1,2-diol.
What is the SMILES notation for 3-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)anilino]propane-1,2-diol?
The canonical SMILES for 3-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)anilino]propane-1,2-diol is OCC(O)CNc1ccc(OCCN2CCCC2)c(Cl)c1.
What is the InChIKey of 3-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)anilino]propane-1,2-diol?
The InChIKey is FTLJPMQJRFCFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2O3/c16-14-9-12(17-10-13(20)11-19)3-4-15(14)21-8-7-18-5-1-2-6-18/h3-4,9,13,17,19-20H,1-2,5-8,10-11H2.
What are the key properties of 3-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)anilino]propane-1,2-diol?
3-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)anilino]propane-1,2-diol has a molecular weight of 314.81 g/mol, XLogP of 1.58, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)anilino]propane-1,2-diol is sourced from PubChem (CID 168596937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).