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

C12H18ClNO3 — CID 113343821

IUPAC3-(5-chloro-2,4-dimethoxyanilino)-2-methylpropan-1-ol
SMILESCOc1cc(OC)c(NCC(C)CO)cc1Cl
InChIInChI=1S/C12H18ClNO3/c1-8(7-15)6-14-10-4-9(13)11(16-2)5-12(10)17-3/h4-5,8,14-15H,6-7H2,1-3H3
InChIKeyOLHJJHLIYBGLAH-UHFFFAOYSA-N
MW259.73 g/mol
LogP2.40
Rot. Bonds6

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

3-(5-chloro-2,4-dimethoxyanilino)-2-methylpropan-1-ol (PubChem CID 113343821) has the molecular formula C12H18ClNO3 and a molecular weight of 259.73 g/mol. Its IUPAC name is 3-(5-chloro-2,4-dimethoxyanilino)-2-methylpropan-1-ol.

Molecular Properties

Compound Name3-(5-chloro-2,4-dimethoxyanilino)-2-methylpropan-1-ol
PubChem CID113343821
Molecular FormulaC12H18ClNO3
Molecular Weight259.73 g/mol
Exact Mass259.10
IUPAC Name3-(5-chloro-2,4-dimethoxyanilino)-2-methylpropan-1-ol
SMILESCOc1cc(OC)c(NCC(C)CO)cc1Cl
InChIInChI=1S/C12H18ClNO3/c1-8(7-15)6-14-10-4-9(13)11(16-2)5-12(10)17-3/h4-5,8,14-15H,6-7H2,1-3H3
InChIKeyOLHJJHLIYBGLAH-UHFFFAOYSA-N
XLogP2.40
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.73
LogP ≤ 52.40
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-(4-chloro-2-methoxy-5-methylanilino)-2-methylpropan-1-ol
CID 115871898
5-chloro-2,4-dimethoxy-N-(2-methylpentyl)aniline
CID 43095051
methyl 3-(5-chloro-2,4-dimethoxyanilino)-2-methylpropanoate
CID 43538463
3-(5-chloro-2,4-dimethoxyanilino)-2,2-dimethylpropan-1-ol
CID 81413769
3-(4-chloro-2,5-dimethoxyanilino)-2-methylpropanamide
CID 43312033
methyl 3-(5-chloro-2,4-dimethoxyanilino)-2,2-dimethylpropanoate
CID 79629813
[4-[(5-chloro-2,4-dimethoxyanilino)methyl]phenyl]methanol
CID 110006437
2-(5-chloro-2,4-dimethoxyanilino)-1-(furan-2-yl)ethanol
CID 60897326
2-methyl-N'-(2,4,5-trimethoxyphenyl)propane-1,3-diamine
CID 115198315
2-(5-chloro-2,4-dimethoxyanilino)acetamide
CID 28576076
methyl 3-(5-chloro-2,4-dimethoxyanilino)-2-hydroxy-2-methylpropanoate
CID 104643699
5-chloro-2,4-dimethoxy-N-[2-(3-methylbutoxy)ethyl]aniline
CID 61483778

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2,4-dimethoxyanilino)-2-methylpropan-1-ol?
The IUPAC name of 3-(5-chloro-2,4-dimethoxyanilino)-2-methylpropan-1-ol (CID 113343821) is 3-(5-chloro-2,4-dimethoxyanilino)-2-methylpropan-1-ol.
What is the SMILES notation for 3-(5-chloro-2,4-dimethoxyanilino)-2-methylpropan-1-ol?
The canonical SMILES for 3-(5-chloro-2,4-dimethoxyanilino)-2-methylpropan-1-ol is COc1cc(OC)c(NCC(C)CO)cc1Cl.
What is the InChIKey of 3-(5-chloro-2,4-dimethoxyanilino)-2-methylpropan-1-ol?
The InChIKey is OLHJJHLIYBGLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO3/c1-8(7-15)6-14-10-4-9(13)11(16-2)5-12(10)17-3/h4-5,8,14-15H,6-7H2,1-3H3.
What are the key properties of 3-(5-chloro-2,4-dimethoxyanilino)-2-methylpropan-1-ol?
3-(5-chloro-2,4-dimethoxyanilino)-2-methylpropan-1-ol has a molecular weight of 259.73 g/mol, XLogP of 2.40, 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-methylpropan-1-ol is sourced from PubChem (CID 113343821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).