1-chloro-3-[2-(3,4-dimethylphenyl)anilino]propan-2-ol

C17H20ClNO — CID 168639685

IUPAC1-chloro-3-[2-(3,4-dimethylphenyl)anilino]propan-2-ol
SMILESCc1ccc(-c2ccccc2NCC(O)CCl)cc1C
InChIInChI=1S/C17H20ClNO/c1-12-7-8-14(9-13(12)2)16-5-3-4-6-17(16)19-11-15(20)10-18/h3-9,15,19-20H,10-11H2,1-2H3
InChIKeyUYOYAMDRIDPGJL-UHFFFAOYSA-N
MW289.81 g/mol
LogP3.98
Rot. Bonds5

About 1-chloro-3-[2-(3,4-dimethylphenyl)anilino]propan-2-ol

1-chloro-3-[2-(3,4-dimethylphenyl)anilino]propan-2-ol (PubChem CID 168639685) has the molecular formula C17H20ClNO and a molecular weight of 289.81 g/mol. Its IUPAC name is 1-chloro-3-[2-(3,4-dimethylphenyl)anilino]propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-[2-(3,4-dimethylphenyl)anilino]propan-2-ol
PubChem CID168639685
Molecular FormulaC17H20ClNO
Molecular Weight289.81 g/mol
Exact Mass289.12
IUPAC Name1-chloro-3-[2-(3,4-dimethylphenyl)anilino]propan-2-ol
SMILESCc1ccc(-c2ccccc2NCC(O)CCl)cc1C
InChIInChI=1S/C17H20ClNO/c1-12-7-8-14(9-13(12)2)16-5-3-4-6-17(16)19-11-15(20)10-18/h3-9,15,19-20H,10-11H2,1-2H3
InChIKeyUYOYAMDRIDPGJL-UHFFFAOYSA-N
XLogP3.98
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.81
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[2-(3,4-dimethylphenyl)anilino]propan-2-ol?
The IUPAC name of 1-chloro-3-[2-(3,4-dimethylphenyl)anilino]propan-2-ol (CID 168639685) is 1-chloro-3-[2-(3,4-dimethylphenyl)anilino]propan-2-ol.
What is the SMILES notation for 1-chloro-3-[2-(3,4-dimethylphenyl)anilino]propan-2-ol?
The canonical SMILES for 1-chloro-3-[2-(3,4-dimethylphenyl)anilino]propan-2-ol is Cc1ccc(-c2ccccc2NCC(O)CCl)cc1C.
What is the InChIKey of 1-chloro-3-[2-(3,4-dimethylphenyl)anilino]propan-2-ol?
The InChIKey is UYOYAMDRIDPGJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO/c1-12-7-8-14(9-13(12)2)16-5-3-4-6-17(16)19-11-15(20)10-18/h3-9,15,19-20H,10-11H2,1-2H3.
What are the key properties of 1-chloro-3-[2-(3,4-dimethylphenyl)anilino]propan-2-ol?
1-chloro-3-[2-(3,4-dimethylphenyl)anilino]propan-2-ol has a molecular weight of 289.81 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[2-(3,4-dimethylphenyl)anilino]propan-2-ol is sourced from PubChem (CID 168639685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).