1-chloro-3-[3-chloro-2-(4-methylpiperidin-1-yl)anilino]propan-2-ol

C15H22Cl2N2O — CID 168637385

IUPAC1-chloro-3-[3-chloro-2-(4-methylpiperidin-1-yl)anilino]propan-2-ol
SMILESCC1CCN(c2c(Cl)cccc2NCC(O)CCl)CC1
InChIInChI=1S/C15H22Cl2N2O/c1-11-5-7-19(8-6-11)15-13(17)3-2-4-14(15)18-10-12(20)9-16/h2-4,11-12,18,20H,5-10H2,1H3
InChIKeyNTUWHZFBHSGHBE-UHFFFAOYSA-N
MW317.26 g/mol
LogP3.59
Rot. Bonds5

About 1-chloro-3-[3-chloro-2-(4-methylpiperidin-1-yl)anilino]propan-2-ol

1-chloro-3-[3-chloro-2-(4-methylpiperidin-1-yl)anilino]propan-2-ol (PubChem CID 168637385) has the molecular formula C15H22Cl2N2O and a molecular weight of 317.26 g/mol. Its IUPAC name is 1-chloro-3-[3-chloro-2-(4-methylpiperidin-1-yl)anilino]propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-[3-chloro-2-(4-methylpiperidin-1-yl)anilino]propan-2-ol
PubChem CID168637385
Molecular FormulaC15H22Cl2N2O
Molecular Weight317.26 g/mol
Exact Mass316.11
IUPAC Name1-chloro-3-[3-chloro-2-(4-methylpiperidin-1-yl)anilino]propan-2-ol
SMILESCC1CCN(c2c(Cl)cccc2NCC(O)CCl)CC1
InChIInChI=1S/C15H22Cl2N2O/c1-11-5-7-19(8-6-11)15-13(17)3-2-4-14(15)18-10-12(20)9-16/h2-4,11-12,18,20H,5-10H2,1H3
InChIKeyNTUWHZFBHSGHBE-UHFFFAOYSA-N
XLogP3.59
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.26
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[3-chloro-2-(4-methylpiperidin-1-yl)anilino]propan-2-ol?
The IUPAC name of 1-chloro-3-[3-chloro-2-(4-methylpiperidin-1-yl)anilino]propan-2-ol (CID 168637385) is 1-chloro-3-[3-chloro-2-(4-methylpiperidin-1-yl)anilino]propan-2-ol.
What is the SMILES notation for 1-chloro-3-[3-chloro-2-(4-methylpiperidin-1-yl)anilino]propan-2-ol?
The canonical SMILES for 1-chloro-3-[3-chloro-2-(4-methylpiperidin-1-yl)anilino]propan-2-ol is CC1CCN(c2c(Cl)cccc2NCC(O)CCl)CC1.
What is the InChIKey of 1-chloro-3-[3-chloro-2-(4-methylpiperidin-1-yl)anilino]propan-2-ol?
The InChIKey is NTUWHZFBHSGHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22Cl2N2O/c1-11-5-7-19(8-6-11)15-13(17)3-2-4-14(15)18-10-12(20)9-16/h2-4,11-12,18,20H,5-10H2,1H3.
What are the key properties of 1-chloro-3-[3-chloro-2-(4-methylpiperidin-1-yl)anilino]propan-2-ol?
1-chloro-3-[3-chloro-2-(4-methylpiperidin-1-yl)anilino]propan-2-ol has a molecular weight of 317.26 g/mol, XLogP of 3.59, 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-2-(4-methylpiperidin-1-yl)anilino]propan-2-ol is sourced from PubChem (CID 168637385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).