3-[1-[2-chloro-4-[(cyclopropylamino)methyl]phenyl]pyrrolidin-2-yl]propan-1-ol

C17H25ClN2O — CID 81142985

IUPAC3-[1-[2-chloro-4-[(cyclopropylamino)methyl]phenyl]pyrrolidin-2-yl]propan-1-ol
SMILESOCCCC1CCCN1c1ccc(CNC2CC2)cc1Cl
InChIInChI=1S/C17H25ClN2O/c18-16-11-13(12-19-14-6-7-14)5-8-17(16)20-9-1-3-15(20)4-2-10-21/h5,8,11,14-15,19,21H,1-4,6-7,9-10,12H2
InChIKeyFHKLQCBXFTVVJV-UHFFFAOYSA-N
MW308.85 g/mol
LogP3.33
Rot. Bonds7

About 3-[1-[2-chloro-4-[(cyclopropylamino)methyl]phenyl]pyrrolidin-2-yl]propan-1-ol

3-[1-[2-chloro-4-[(cyclopropylamino)methyl]phenyl]pyrrolidin-2-yl]propan-1-ol (PubChem CID 81142985) has the molecular formula C17H25ClN2O and a molecular weight of 308.85 g/mol. Its IUPAC name is 3-[1-[2-chloro-4-[(cyclopropylamino)methyl]phenyl]pyrrolidin-2-yl]propan-1-ol.

Molecular Properties

Compound Name3-[1-[2-chloro-4-[(cyclopropylamino)methyl]phenyl]pyrrolidin-2-yl]propan-1-ol
PubChem CID81142985
Molecular FormulaC17H25ClN2O
Molecular Weight308.85 g/mol
Exact Mass308.17
IUPAC Name3-[1-[2-chloro-4-[(cyclopropylamino)methyl]phenyl]pyrrolidin-2-yl]propan-1-ol
SMILESOCCCC1CCCN1c1ccc(CNC2CC2)cc1Cl
InChIInChI=1S/C17H25ClN2O/c18-16-11-13(12-19-14-6-7-14)5-8-17(16)20-9-1-3-15(20)4-2-10-21/h5,8,11,14-15,19,21H,1-4,6-7,9-10,12H2
InChIKeyFHKLQCBXFTVVJV-UHFFFAOYSA-N
XLogP3.33
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.85
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

3-[1-[2-chloro-4-(ethylaminomethyl)phenyl]pyrrolidin-2-yl]propan-1-ol
CID 81148737
3-[1-[2-chloro-4-(hydroxymethyl)phenyl]pyrrolidin-2-yl]propan-1-ol
CID 81152031
3-[1-[4-[(cyclopropylamino)methyl]phenyl]pyrrolidin-2-yl]propan-1-ol
CID 62467251
[1-[4-[(cyclopropylamino)methyl]-2-fluorophenyl]piperidin-2-yl]methanol
CID 61407782
N-[(3-chloro-4-morpholin-4-ylphenyl)methyl]cyclopropanamine
CID 81152518
[1-[4-[(cyclopropylamino)methyl]-2-fluorophenyl]azepan-2-yl]methanol
CID 116635505
N-[[3-chloro-4-(2-ethylpyrrolidin-1-yl)phenyl]methyl]propan-2-amine
CID 81149011
[1-[4-[(tert-butylamino)methyl]-2-chlorophenyl]piperidin-2-yl]methanol
CID 81147829
3-[1-[4-chloro-2-(propylaminomethyl)phenyl]pyrrolidin-2-yl]propan-1-ol
CID 114850672
1-[2-chloro-4-[(cyclopropylamino)methyl]phenyl]-4-methylpiperidin-4-ol
CID 81150118
N-[[3-chloro-4-(3-ethoxypiperidin-1-yl)phenyl]methyl]cyclopropanamine
CID 81143390
3-[1-[4-bromo-2-(hydroxymethyl)phenyl]pyrrolidin-2-yl]propan-1-ol
CID 114061400

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-chloro-4-[(cyclopropylamino)methyl]phenyl]pyrrolidin-2-yl]propan-1-ol?
The IUPAC name of 3-[1-[2-chloro-4-[(cyclopropylamino)methyl]phenyl]pyrrolidin-2-yl]propan-1-ol (CID 81142985) is 3-[1-[2-chloro-4-[(cyclopropylamino)methyl]phenyl]pyrrolidin-2-yl]propan-1-ol.
What is the SMILES notation for 3-[1-[2-chloro-4-[(cyclopropylamino)methyl]phenyl]pyrrolidin-2-yl]propan-1-ol?
The canonical SMILES for 3-[1-[2-chloro-4-[(cyclopropylamino)methyl]phenyl]pyrrolidin-2-yl]propan-1-ol is OCCCC1CCCN1c1ccc(CNC2CC2)cc1Cl.
What is the InChIKey of 3-[1-[2-chloro-4-[(cyclopropylamino)methyl]phenyl]pyrrolidin-2-yl]propan-1-ol?
The InChIKey is FHKLQCBXFTVVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O/c18-16-11-13(12-19-14-6-7-14)5-8-17(16)20-9-1-3-15(20)4-2-10-21/h5,8,11,14-15,19,21H,1-4,6-7,9-10,12H2.
What are the key properties of 3-[1-[2-chloro-4-[(cyclopropylamino)methyl]phenyl]pyrrolidin-2-yl]propan-1-ol?
3-[1-[2-chloro-4-[(cyclopropylamino)methyl]phenyl]pyrrolidin-2-yl]propan-1-ol has a molecular weight of 308.85 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-chloro-4-[(cyclopropylamino)methyl]phenyl]pyrrolidin-2-yl]propan-1-ol is sourced from PubChem (CID 81142985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).