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

C15H22Cl2N2O — CID 168637559

IUPAC1-chloro-3-[3-chloro-4-(3-methylpiperidin-1-yl)anilino]propan-2-ol
SMILESCC1CCCN(c2ccc(NCC(O)CCl)cc2Cl)C1
InChIInChI=1S/C15H22Cl2N2O/c1-11-3-2-6-19(10-11)15-5-4-12(7-14(15)17)18-9-13(20)8-16/h4-5,7,11,13,18,20H,2-3,6,8-10H2,1H3
InChIKeyRIXYCEISJCVMSB-UHFFFAOYSA-N
MW317.26 g/mol
LogP3.59
Rot. Bonds5

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

1-chloro-3-[3-chloro-4-(3-methylpiperidin-1-yl)anilino]propan-2-ol (PubChem CID 168637559) has the molecular formula C15H22Cl2N2O and a molecular weight of 317.26 g/mol. Its IUPAC name is 1-chloro-3-[3-chloro-4-(3-methylpiperidin-1-yl)anilino]propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-[3-chloro-4-(3-methylpiperidin-1-yl)anilino]propan-2-ol
PubChem CID168637559
Molecular FormulaC15H22Cl2N2O
Molecular Weight317.26 g/mol
Exact Mass316.11
IUPAC Name1-chloro-3-[3-chloro-4-(3-methylpiperidin-1-yl)anilino]propan-2-ol
SMILESCC1CCCN(c2ccc(NCC(O)CCl)cc2Cl)C1
InChIInChI=1S/C15H22Cl2N2O/c1-11-3-2-6-19(10-11)15-5-4-12(7-14(15)17)18-9-13(20)8-16/h4-5,7,11,13,18,20H,2-3,6,8-10H2,1H3
InChIKeyRIXYCEISJCVMSB-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': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-chloro-3-(3-chloro-4-pyrrolidin-1-ylanilino)propan-2-ol
CID 168637936
N-[3-chloro-4-(3-methylpiperidin-1-yl)phenyl]-4-methylbenzenesulfonamide
CID 169370719
1-[3-chloro-4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethanone
CID 94830564
(1R)-1-[3-chloro-4-(3-methylpiperidin-1-yl)phenyl]ethanamine
CID 78935727
1-[3-chloro-4-(3-methylpiperidin-1-yl)phenyl]propan-2-amine
CID 81165910
(1Z)-2-amino-N-[3-chloro-4-(3-methylpiperidin-1-yl)anilino]-2-iminoethanimidoyl cyanide
CID 172976956
1-[2-chloro-4-(chloromethyl)phenyl]-3-methylpyrrolidine
CID 81151434
1-[3-chloro-2-(chloromethyl)phenyl]-3-methylpiperidine
CID 43121145
3-[3-fluoro-4-(4-methylpiperidin-1-yl)anilino]propane-1,2-diol
CID 168597205
[5-chloro-2-(3-methylpiperidin-1-yl)phenyl]methanamine
CID 10586057
2-(3-methylpiperidin-1-yl)-5-(propanoylamino)benzoic acid
CID 50807477
(1S)-1-[5-fluoro-2-(3-methylpiperidin-1-yl)phenyl]ethanol
CID 78939196

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[3-chloro-4-(3-methylpiperidin-1-yl)anilino]propan-2-ol?
The IUPAC name of 1-chloro-3-[3-chloro-4-(3-methylpiperidin-1-yl)anilino]propan-2-ol (CID 168637559) is 1-chloro-3-[3-chloro-4-(3-methylpiperidin-1-yl)anilino]propan-2-ol.
What is the SMILES notation for 1-chloro-3-[3-chloro-4-(3-methylpiperidin-1-yl)anilino]propan-2-ol?
The canonical SMILES for 1-chloro-3-[3-chloro-4-(3-methylpiperidin-1-yl)anilino]propan-2-ol is CC1CCCN(c2ccc(NCC(O)CCl)cc2Cl)C1.
What is the InChIKey of 1-chloro-3-[3-chloro-4-(3-methylpiperidin-1-yl)anilino]propan-2-ol?
The InChIKey is RIXYCEISJCVMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22Cl2N2O/c1-11-3-2-6-19(10-11)15-5-4-12(7-14(15)17)18-9-13(20)8-16/h4-5,7,11,13,18,20H,2-3,6,8-10H2,1H3.
What are the key properties of 1-chloro-3-[3-chloro-4-(3-methylpiperidin-1-yl)anilino]propan-2-ol?
1-chloro-3-[3-chloro-4-(3-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-4-(3-methylpiperidin-1-yl)anilino]propan-2-ol is sourced from PubChem (CID 168637559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).