1-[2-chloro-4-[1-(propylamino)ethyl]phenyl]-4-methylpiperidin-3-ol

C17H27ClN2O — CID 102958837

IUPAC1-[2-chloro-4-[1-(propylamino)ethyl]phenyl]-4-methylpiperidin-3-ol
SMILESCCCNC(C)c1ccc(N2CCC(C)C(O)C2)c(Cl)c1
InChIInChI=1S/C17H27ClN2O/c1-4-8-19-13(3)14-5-6-16(15(18)10-14)20-9-7-12(2)17(21)11-20/h5-6,10,12-13,17,19,21H,4,7-9,11H2,1-3H3
InChIKeyFRTKOVJIJDTAMK-UHFFFAOYSA-N
MW310.87 g/mol
LogP3.61
Rot. Bonds5

About 1-[2-chloro-4-[1-(propylamino)ethyl]phenyl]-4-methylpiperidin-3-ol

1-[2-chloro-4-[1-(propylamino)ethyl]phenyl]-4-methylpiperidin-3-ol (PubChem CID 102958837) has the molecular formula C17H27ClN2O and a molecular weight of 310.87 g/mol. Its IUPAC name is 1-[2-chloro-4-[1-(propylamino)ethyl]phenyl]-4-methylpiperidin-3-ol.

Molecular Properties

Compound Name1-[2-chloro-4-[1-(propylamino)ethyl]phenyl]-4-methylpiperidin-3-ol
PubChem CID102958837
Molecular FormulaC17H27ClN2O
Molecular Weight310.87 g/mol
Exact Mass310.18
IUPAC Name1-[2-chloro-4-[1-(propylamino)ethyl]phenyl]-4-methylpiperidin-3-ol
SMILESCCCNC(C)c1ccc(N2CCC(C)C(O)C2)c(Cl)c1
InChIInChI=1S/C17H27ClN2O/c1-4-8-19-13(3)14-5-6-16(15(18)10-14)20-9-7-12(2)17(21)11-20/h5-6,10,12-13,17,19,21H,4,7-9,11H2,1-3H3
InChIKeyFRTKOVJIJDTAMK-UHFFFAOYSA-N
XLogP3.61
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.87
LogP ≤ 53.61
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

1-[2-chloro-4-[1-(propylamino)ethyl]phenyl]pyrrolidine-3,4-diol
CID 106670009
[1-[2-chloro-4-[1-(propylamino)ethyl]phenyl]piperidin-4-yl]methanol
CID 62909344
1-[2-bromo-4-[1-(ethylamino)ethyl]phenyl]-4-methylpiperidin-3-ol
CID 102958895
N-[1-(3-chloro-4-piperidin-1-ylphenyl)ethyl]propan-1-amine
CID 62908479
1-[2-fluoro-4-[1-(propylamino)ethyl]phenyl]pyrrolidine-3,4-diol
CID 106669966
1-[1-[2-bromo-4-[1-(propylamino)ethyl]phenyl]pyrrolidin-3-yl]ethanol
CID 115965448
1-[4-[1-(ethylamino)ethyl]-2-pyridinyl]-4-methylpiperidin-3-ol
CID 102958933
1-[2-chloro-4-[(2-methylpropylamino)methyl]phenyl]-4-methylpiperidin-3-ol
CID 102960937
1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-N-ethylethanamine
CID 63533117
1-[2-bromo-4-[1-(propylamino)ethyl]phenyl]-N,N-dimethylpyrrolidin-3-amine
CID 63164194
N-[1-[3-fluoro-4-(3-methylpiperidin-1-yl)phenyl]ethyl]propan-1-amine
CID 43284028
1-[4-bromo-2-[1-(ethylamino)ethyl]phenyl]-4-methylpiperidin-3-ol
CID 102958887

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[1-(propylamino)ethyl]phenyl]-4-methylpiperidin-3-ol?
The IUPAC name of 1-[2-chloro-4-[1-(propylamino)ethyl]phenyl]-4-methylpiperidin-3-ol (CID 102958837) is 1-[2-chloro-4-[1-(propylamino)ethyl]phenyl]-4-methylpiperidin-3-ol.
What is the SMILES notation for 1-[2-chloro-4-[1-(propylamino)ethyl]phenyl]-4-methylpiperidin-3-ol?
The canonical SMILES for 1-[2-chloro-4-[1-(propylamino)ethyl]phenyl]-4-methylpiperidin-3-ol is CCCNC(C)c1ccc(N2CCC(C)C(O)C2)c(Cl)c1.
What is the InChIKey of 1-[2-chloro-4-[1-(propylamino)ethyl]phenyl]-4-methylpiperidin-3-ol?
The InChIKey is FRTKOVJIJDTAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN2O/c1-4-8-19-13(3)14-5-6-16(15(18)10-14)20-9-7-12(2)17(21)11-20/h5-6,10,12-13,17,19,21H,4,7-9,11H2,1-3H3.
What are the key properties of 1-[2-chloro-4-[1-(propylamino)ethyl]phenyl]-4-methylpiperidin-3-ol?
1-[2-chloro-4-[1-(propylamino)ethyl]phenyl]-4-methylpiperidin-3-ol has a molecular weight of 310.87 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[1-(propylamino)ethyl]phenyl]-4-methylpiperidin-3-ol is sourced from PubChem (CID 102958837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).