3-(5-chloro-2,4-dimethoxyanilino)-2,2-dimethylpropan-1-ol

C13H20ClNO3 — CID 81413769

IUPAC3-(5-chloro-2,4-dimethoxyanilino)-2,2-dimethylpropan-1-ol
SMILESCOc1cc(OC)c(NCC(C)(C)CO)cc1Cl
InChIInChI=1S/C13H20ClNO3/c1-13(2,8-16)7-15-10-5-9(14)11(17-3)6-12(10)18-4/h5-6,15-16H,7-8H2,1-4H3
InChIKeyARSCVCWFWSRORP-UHFFFAOYSA-N
MW273.76 g/mol
LogP2.79
Rot. Bonds6

About 3-(5-chloro-2,4-dimethoxyanilino)-2,2-dimethylpropan-1-ol

3-(5-chloro-2,4-dimethoxyanilino)-2,2-dimethylpropan-1-ol (PubChem CID 81413769) has the molecular formula C13H20ClNO3 and a molecular weight of 273.76 g/mol. Its IUPAC name is 3-(5-chloro-2,4-dimethoxyanilino)-2,2-dimethylpropan-1-ol.

Molecular Properties

Compound Name3-(5-chloro-2,4-dimethoxyanilino)-2,2-dimethylpropan-1-ol
PubChem CID81413769
Molecular FormulaC13H20ClNO3
Molecular Weight273.76 g/mol
Exact Mass273.11
IUPAC Name3-(5-chloro-2,4-dimethoxyanilino)-2,2-dimethylpropan-1-ol
SMILESCOc1cc(OC)c(NCC(C)(C)CO)cc1Cl
InChIInChI=1S/C13H20ClNO3/c1-13(2,8-16)7-15-10-5-9(14)11(17-3)6-12(10)18-4/h5-6,15-16H,7-8H2,1-4H3
InChIKeyARSCVCWFWSRORP-UHFFFAOYSA-N
XLogP2.79
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.76
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-(5-chloro-2-methoxy-4-methylanilino)-2,2-dimethylpropan-1-ol
CID 115135121
methyl 3-(5-chloro-2,4-dimethoxyanilino)-2,2-dimethylpropanoate
CID 79629813
methyl 3-(5-chloro-2,4-dimethoxyanilino)-2-hydroxy-2-methylpropanoate
CID 104643699
3-(3-chloro-4-methoxyanilino)-2,2-dimethylpropan-1-ol
CID 80504258
3-(5-chloro-2,4-dimethoxyanilino)-2-methylpropan-1-ol
CID 113343821
2-(5-chloro-4-methoxy-2-methylanilino)-2-methylpropan-1-ol
CID 115133125
N'-(5-chloro-2-methoxy-4-methylphenyl)-2,2-dimethylpropane-1,3-diamine
CID 115199799
[4-[(5-chloro-2,4-dimethoxyanilino)methyl]phenyl]methanol
CID 110006437
3-(5-ethyl-2-methoxyanilino)-2,2-dimethylpropan-1-ol
CID 115135120
2-(5-chloro-2,4-dimethoxyanilino)acetamide
CID 28576076
ethyl 2-(5-chloro-2,4-dimethoxyanilino)acetate
CID 28576135
3-(2,4-dimethoxy-3-methylanilino)-2,2-dimethylpropan-1-ol
CID 115135137

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2,4-dimethoxyanilino)-2,2-dimethylpropan-1-ol?
The IUPAC name of 3-(5-chloro-2,4-dimethoxyanilino)-2,2-dimethylpropan-1-ol (CID 81413769) is 3-(5-chloro-2,4-dimethoxyanilino)-2,2-dimethylpropan-1-ol.
What is the SMILES notation for 3-(5-chloro-2,4-dimethoxyanilino)-2,2-dimethylpropan-1-ol?
The canonical SMILES for 3-(5-chloro-2,4-dimethoxyanilino)-2,2-dimethylpropan-1-ol is COc1cc(OC)c(NCC(C)(C)CO)cc1Cl.
What is the InChIKey of 3-(5-chloro-2,4-dimethoxyanilino)-2,2-dimethylpropan-1-ol?
The InChIKey is ARSCVCWFWSRORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO3/c1-13(2,8-16)7-15-10-5-9(14)11(17-3)6-12(10)18-4/h5-6,15-16H,7-8H2,1-4H3.
What are the key properties of 3-(5-chloro-2,4-dimethoxyanilino)-2,2-dimethylpropan-1-ol?
3-(5-chloro-2,4-dimethoxyanilino)-2,2-dimethylpropan-1-ol has a molecular weight of 273.76 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2,4-dimethoxyanilino)-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 81413769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).