1-chloro-3-(3-chloro-4-pyrrolidin-1-ylanilino)propan-2-ol

C13H18Cl2N2O — CID 168637936

IUPAC1-chloro-3-(3-chloro-4-pyrrolidin-1-ylanilino)propan-2-ol
SMILESOC(CCl)CNc1ccc(N2CCCC2)c(Cl)c1
InChIInChI=1S/C13H18Cl2N2O/c14-8-11(18)9-16-10-3-4-13(12(15)7-10)17-5-1-2-6-17/h3-4,7,11,16,18H,1-2,5-6,8-9H2
InChIKeyCNHZOJLZBCMCAI-UHFFFAOYSA-N
MW289.21 g/mol
LogP2.95
Rot. Bonds5

About 1-chloro-3-(3-chloro-4-pyrrolidin-1-ylanilino)propan-2-ol

1-chloro-3-(3-chloro-4-pyrrolidin-1-ylanilino)propan-2-ol (PubChem CID 168637936) has the molecular formula C13H18Cl2N2O and a molecular weight of 289.21 g/mol. Its IUPAC name is 1-chloro-3-(3-chloro-4-pyrrolidin-1-ylanilino)propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-(3-chloro-4-pyrrolidin-1-ylanilino)propan-2-ol
PubChem CID168637936
Molecular FormulaC13H18Cl2N2O
Molecular Weight289.21 g/mol
Exact Mass288.08
IUPAC Name1-chloro-3-(3-chloro-4-pyrrolidin-1-ylanilino)propan-2-ol
SMILESOC(CCl)CNc1ccc(N2CCCC2)c(Cl)c1
InChIInChI=1S/C13H18Cl2N2O/c14-8-11(18)9-16-10-3-4-13(12(15)7-10)17-5-1-2-6-17/h3-4,7,11,16,18H,1-2,5-6,8-9H2
InChIKeyCNHZOJLZBCMCAI-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': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-chloro-3-[3-chloro-4-(3-methylpiperidin-1-yl)anilino]propan-2-ol
CID 168637559
1-chloro-3-(3-chloro-4-pyrazol-1-ylanilino)propan-2-ol
CID 168638319
5-[(3-chloro-2-hydroxypropyl)amino]-2-morpholin-4-ylbenzonitrile
CID 168637689
3-chloro-N-[3-(3-chloro-4-pyrrolidin-1-ylanilino)-2-hydroxypropyl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide
CID 23105319
3-chloro-N-methyl-4-pyrrolidin-1-ylaniline
CID 91677052
1-chloro-3-(3-chloro-2-pyrrolidin-1-ylanilino)propan-2-ol
CID 168637300
3-(5-chloro-2-pyrrolidin-1-ylanilino)propane-1,2-diol
CID 168596364
3-(4-methylsulfonyl-3-piperidin-1-ylanilino)propane-1,2-diol
CID 168594715
1-chloro-3-[3-(piperidin-1-ylmethyl)anilino]propan-2-ol
CID 168636923
N-(3-chloro-4-pyrrolidin-1-ylphenyl)formamide
CID 168654015
1-chloro-3-[(1-methylsulfonyl-2,3-dihydroindol-5-yl)amino]propan-2-ol
CID 168637409
N-[(3-bromophenyl)methyl]-3-chloro-4-pyrrolidin-1-ylaniline
CID 19644384

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(3-chloro-4-pyrrolidin-1-ylanilino)propan-2-ol?
The IUPAC name of 1-chloro-3-(3-chloro-4-pyrrolidin-1-ylanilino)propan-2-ol (CID 168637936) is 1-chloro-3-(3-chloro-4-pyrrolidin-1-ylanilino)propan-2-ol.
What is the SMILES notation for 1-chloro-3-(3-chloro-4-pyrrolidin-1-ylanilino)propan-2-ol?
The canonical SMILES for 1-chloro-3-(3-chloro-4-pyrrolidin-1-ylanilino)propan-2-ol is OC(CCl)CNc1ccc(N2CCCC2)c(Cl)c1.
What is the InChIKey of 1-chloro-3-(3-chloro-4-pyrrolidin-1-ylanilino)propan-2-ol?
The InChIKey is CNHZOJLZBCMCAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2N2O/c14-8-11(18)9-16-10-3-4-13(12(15)7-10)17-5-1-2-6-17/h3-4,7,11,16,18H,1-2,5-6,8-9H2.
What are the key properties of 1-chloro-3-(3-chloro-4-pyrrolidin-1-ylanilino)propan-2-ol?
1-chloro-3-(3-chloro-4-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-4-pyrrolidin-1-ylanilino)propan-2-ol is sourced from PubChem (CID 168637936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).