1-[3-[(4-aminophenoxy)methyl]piperidin-1-yl]-3-(4-chlorophenoxy)propan-2-ol

C21H27ClN2O3 — CID 142125033

IUPAC1-[3-[(4-aminophenoxy)methyl]piperidin-1-yl]-3-(4-chlorophenoxy)propan-2-ol
SMILESNc1ccc(OCC2CCCN(CC(O)COc3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C21H27ClN2O3/c22-17-3-7-20(8-4-17)27-15-19(25)13-24-11-1-2-16(12-24)14-26-21-9-5-18(23)6-10-21/h3-10,16,19,25H,1-2,11-15,23H2
InChIKeyQSXBRFIIWMKYPF-UHFFFAOYSA-N
MW390.91 g/mol
LogP3.45
Rot. Bonds8

About 1-[3-[(4-aminophenoxy)methyl]piperidin-1-yl]-3-(4-chlorophenoxy)propan-2-ol

1-[3-[(4-aminophenoxy)methyl]piperidin-1-yl]-3-(4-chlorophenoxy)propan-2-ol (PubChem CID 142125033) has the molecular formula C21H27ClN2O3 and a molecular weight of 390.91 g/mol. Its IUPAC name is 1-[3-[(4-aminophenoxy)methyl]piperidin-1-yl]-3-(4-chlorophenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[3-[(4-aminophenoxy)methyl]piperidin-1-yl]-3-(4-chlorophenoxy)propan-2-ol
PubChem CID142125033
Molecular FormulaC21H27ClN2O3
Molecular Weight390.91 g/mol
Exact Mass390.17
IUPAC Name1-[3-[(4-aminophenoxy)methyl]piperidin-1-yl]-3-(4-chlorophenoxy)propan-2-ol
SMILESNc1ccc(OCC2CCCN(CC(O)COc3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C21H27ClN2O3/c22-17-3-7-20(8-4-17)27-15-19(25)13-24-11-1-2-16(12-24)14-26-21-9-5-18(23)6-10-21/h3-10,16,19,25H,1-2,11-15,23H2
InChIKeyQSXBRFIIWMKYPF-UHFFFAOYSA-N
XLogP3.45
TPSA67.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.91
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(4-aminophenoxy)-3-[3-(hydroxymethyl)piperidin-1-yl]propan-2-ol
CID 43590041
1-[3-[4-(4-chlorophenyl)phenoxy]-2-hydroxypropyl]piperidin-3-ol
CID 21396143
1-(4-aminophenoxy)-3-(azocan-1-yl)propan-2-ol
CID 43364549
1-[4-[2-hydroxy-3-[3-(phenoxymethyl)piperidin-1-yl]propoxy]phenyl]propan-1-one
CID 86973070
1-[3-(ethoxymethyl)piperidin-1-yl]-3-(4-fluorophenoxy)propan-2-ol
CID 111148127
1-[3-(4-chlorophenoxy)-2-hydroxypropyl]-N-methylpiperidine-3-carboxamide
CID 111113624
1-(4-chlorophenoxy)-3-(4-cyclopentylpiperazin-1-yl)propan-2-ol
CID 110887687
1-(4-aminophenoxy)-3-[3-(dimethylamino)pyrrolidin-1-yl]propan-2-ol
CID 63166051
1-(4-aminophenoxy)-3-(2-methyl-1,4-oxazepan-4-yl)propan-2-ol
CID 62987736
1-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-3-(4-fluorophenoxy)propan-2-ol
CID 141041922
2-[1-[3-(4-ethylphenoxy)-2-hydroxypropyl]piperidin-3-yl]acetamide
CID 111565370
1-(4-chlorophenoxy)-3-cyclobutylpropan-2-ol
CID 105100781

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-aminophenoxy)methyl]piperidin-1-yl]-3-(4-chlorophenoxy)propan-2-ol?
The IUPAC name of 1-[3-[(4-aminophenoxy)methyl]piperidin-1-yl]-3-(4-chlorophenoxy)propan-2-ol (CID 142125033) is 1-[3-[(4-aminophenoxy)methyl]piperidin-1-yl]-3-(4-chlorophenoxy)propan-2-ol.
What is the SMILES notation for 1-[3-[(4-aminophenoxy)methyl]piperidin-1-yl]-3-(4-chlorophenoxy)propan-2-ol?
The canonical SMILES for 1-[3-[(4-aminophenoxy)methyl]piperidin-1-yl]-3-(4-chlorophenoxy)propan-2-ol is Nc1ccc(OCC2CCCN(CC(O)COc3ccc(Cl)cc3)C2)cc1.
What is the InChIKey of 1-[3-[(4-aminophenoxy)methyl]piperidin-1-yl]-3-(4-chlorophenoxy)propan-2-ol?
The InChIKey is QSXBRFIIWMKYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O3/c22-17-3-7-20(8-4-17)27-15-19(25)13-24-11-1-2-16(12-24)14-26-21-9-5-18(23)6-10-21/h3-10,16,19,25H,1-2,11-15,23H2.
What are the key properties of 1-[3-[(4-aminophenoxy)methyl]piperidin-1-yl]-3-(4-chlorophenoxy)propan-2-ol?
1-[3-[(4-aminophenoxy)methyl]piperidin-1-yl]-3-(4-chlorophenoxy)propan-2-ol has a molecular weight of 390.91 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-aminophenoxy)methyl]piperidin-1-yl]-3-(4-chlorophenoxy)propan-2-ol is sourced from PubChem (CID 142125033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).