1-[2-chloro-4-[(2-methylpropylamino)methyl]phenyl]-4-methylpiperidin-3-ol

C17H27ClN2O — CID 102960937

IUPAC1-[2-chloro-4-[(2-methylpropylamino)methyl]phenyl]-4-methylpiperidin-3-ol
SMILESCC(C)CNCc1ccc(N2CCC(C)C(O)C2)c(Cl)c1
InChIInChI=1S/C17H27ClN2O/c1-12(2)9-19-10-14-4-5-16(15(18)8-14)20-7-6-13(3)17(21)11-20/h4-5,8,12-13,17,19,21H,6-7,9-11H2,1-3H3
InChIKeyMGNYZCJEIBAAPY-UHFFFAOYSA-N
MW310.87 g/mol
LogP3.29
Rot. Bonds5

About 1-[2-chloro-4-[(2-methylpropylamino)methyl]phenyl]-4-methylpiperidin-3-ol

1-[2-chloro-4-[(2-methylpropylamino)methyl]phenyl]-4-methylpiperidin-3-ol (PubChem CID 102960937) has the molecular formula C17H27ClN2O and a molecular weight of 310.87 g/mol. Its IUPAC name is 1-[2-chloro-4-[(2-methylpropylamino)methyl]phenyl]-4-methylpiperidin-3-ol.

Molecular Properties

Compound Name1-[2-chloro-4-[(2-methylpropylamino)methyl]phenyl]-4-methylpiperidin-3-ol
PubChem CID102960937
Molecular FormulaC17H27ClN2O
Molecular Weight310.87 g/mol
Exact Mass310.18
IUPAC Name1-[2-chloro-4-[(2-methylpropylamino)methyl]phenyl]-4-methylpiperidin-3-ol
SMILESCC(C)CNCc1ccc(N2CCC(C)C(O)C2)c(Cl)c1
InChIInChI=1S/C17H27ClN2O/c1-12(2)9-19-10-14-4-5-16(15(18)8-14)20-7-6-13(3)17(21)11-20/h4-5,8,12-13,17,19,21H,6-7,9-11H2,1-3H3
InChIKeyMGNYZCJEIBAAPY-UHFFFAOYSA-N
XLogP3.29
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 ≤ 53.29
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-[(2-methylpropylamino)methyl]phenyl]pyrrolidin-3-ol
CID 81149037
N-[[3-chloro-4-(2,6-dimethylmorpholin-4-yl)phenyl]methyl]-2-methylpropan-1-amine
CID 81147425
3-methyl-1-[2-methyl-4-[(2-methylpropylamino)methyl]phenyl]piperidin-4-ol
CID 114679400
1-[2-chloro-4-(ethylaminomethyl)phenyl]pyrrolidin-3-ol
CID 81148887
1-[4-(ethylaminomethyl)-2-methylphenyl]-4-methylpiperidin-3-ol
CID 102960877
N-[[3-chloro-4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]-2-methylpropan-1-amine
CID 81147437
4-methyl-1-[2-methyl-4-(methylaminomethyl)phenyl]piperidin-3-ol
CID 102960910
1-[2-chloro-4-[1-(propylamino)ethyl]phenyl]-4-methylpiperidin-3-ol
CID 102958837
1-[4-[(tert-butylamino)methyl]-2-chlorophenyl]pyrrolidin-3-ol
CID 81148819
[3-methyl-1-[2-methyl-4-[(2-methylpropylamino)methyl]phenyl]pyrrolidin-2-yl]methanol
CID 102782606
1-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]-4-methylpiperidin-3-ol
CID 102960923
1-[1-[2-chloro-4-(propylaminomethyl)phenyl]piperidin-4-yl]ethanol
CID 106836689

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[(2-methylpropylamino)methyl]phenyl]-4-methylpiperidin-3-ol?
The IUPAC name of 1-[2-chloro-4-[(2-methylpropylamino)methyl]phenyl]-4-methylpiperidin-3-ol (CID 102960937) is 1-[2-chloro-4-[(2-methylpropylamino)methyl]phenyl]-4-methylpiperidin-3-ol.
What is the SMILES notation for 1-[2-chloro-4-[(2-methylpropylamino)methyl]phenyl]-4-methylpiperidin-3-ol?
The canonical SMILES for 1-[2-chloro-4-[(2-methylpropylamino)methyl]phenyl]-4-methylpiperidin-3-ol is CC(C)CNCc1ccc(N2CCC(C)C(O)C2)c(Cl)c1.
What is the InChIKey of 1-[2-chloro-4-[(2-methylpropylamino)methyl]phenyl]-4-methylpiperidin-3-ol?
The InChIKey is MGNYZCJEIBAAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN2O/c1-12(2)9-19-10-14-4-5-16(15(18)8-14)20-7-6-13(3)17(21)11-20/h4-5,8,12-13,17,19,21H,6-7,9-11H2,1-3H3.
What are the key properties of 1-[2-chloro-4-[(2-methylpropylamino)methyl]phenyl]-4-methylpiperidin-3-ol?
1-[2-chloro-4-[(2-methylpropylamino)methyl]phenyl]-4-methylpiperidin-3-ol has a molecular weight of 310.87 g/mol, XLogP of 3.29, 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-[(2-methylpropylamino)methyl]phenyl]-4-methylpiperidin-3-ol is sourced from PubChem (CID 102960937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).